Chemical Structure Handling by Computer

Annual Review of Information Science and Technology

Volumn 32, Issue , 1997, Pages 271-337

  Paris, C Gregory ^a  

^a NOVARTIS PHARMA AG   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0031376491     PISSN: 00664200     EISSN: None     Source Type: Book Series    
DOI: None     Document Type: Article

References (302)

1. ALLEN, FRANK H. 1996. Knowledge Acquisition from Crystallographic Databases: Applications in Molecular Modeling, Crystal Engineering and Structural Chemistry. In: Gans, Werner; Amann, Anton; Boeyens, Jan C. A., eds. Fundamental Principles of Molecular Modeling: Proceedings of an International Workshop on Fundamental Principles of Molecular Modeling; 1995 August 20-25; Skukuza, Kruger Park, South Africa. New York, NY: Plenum; 1996. 105-118. ISBN: 0-306-45305-3.
2. ALLEN, FRANK H.; BATH, PETER A.; WILLETT, PETER. 1995. Angular Spectroscopy: Rapid Visualization of Three-Dimensional Substructure Dissimilarity Using Valence Angle or Torsional Descriptors. Journal of Chemical Information and Computer Sciences. 1995; 35(2): 261-271. ISSN: 0095-2338; CODEN: JCISD8.
3. ALLEN, FRANK H.; DAVIES, JOHN E.; GALLOY, JEAN J.; JOHNSON, OWEN; KENNARD, OLGA; MACRAE, CLARE F.; MITCHELL, ELEANOR M.; MITCHELL, GARY F.; SMITH, JOHN MICHAEL A.; WATSON, DAVID G. 1991a. The Development of Versions 3 and 4 of the Cambridge Structural Database System. Journal of Chemical Information and Computer Sciences. 1991; 31(2): 187-204. ISSN: 0095-2338; CODEN: JCISD8.
4. ALLEN, FRANK H.; DOYLE, MICHAEL J.; AUF DER HEYDE, THOMAS P.E. 1991b. Automated Conformational Analysis from Crystallographic Data. 6. Principal-Component Analysis for n-Membered Carbocyclic Rings (n = 4, 5, 6): Symmetry Considerations and Correlations with Ring-Puckering Parameters. Acta Crystallographica, Section B: Structural Science. 1991; B47(3): 412-424. ISSN: 0108-7681; CODEN: ASBSDK.
5. ALLEN, FRANK H.; DOYLE, MICHAEL J.; TAYLOR, ROBIN. 1991c. Automated Conformational Analysis from Crystallographic Data. 1. A Symmetry-Modified Single-Linkage Clustering Algorithm for Three-Dimensional Pattern Recognition. Acta Crystallographica, Section B: Structural Science. 1991; B47(1): 29-40. ISSN: 0108-7681; CODEN: ASBSDK.
6. ALLEN, FRANK H.; DOYLE, MICHAEL J.; TAYLOR, ROBIN. 1991d. Automated Conformational Analysis from Crystallographic Data. 2. Symmetry-Modified Jarvis-Patrick and Complete-Linkage Clustering Algorithms for Three-Dimensional Pattern Recognition. Acta Crystallographica, Section B: Structural Science. 1991; B47(1): 41-49. ISSN: 0108-7681; CODEN: ASBSDK.
7. ALLEN, FRANK H.; DOYLE, MICHAEL J.; TAYLOR, ROBIN. 1991e. Automated Conformational Analysis from Crystallographic Data. 3. Three-Dimensional Pattern Recognition within the Cambridge Structural Database System: Implementation and Practical Examples. Acta Crystallographica, Section B: Structural Science. 1991; B47(1): 50-61. ISSN: 0108-7681; CODEN: ASBSDK.
8. ALLEN, FRANK H.; HARRIS, STEPHANIE E.; TAYLOR, ROBIN. 1996. Comparison of Conformer Distributions in the Crystalline State with Conformational Energies Calculated by Ab Initio Techniques. Journal of Computer-Aided Molecular Design. 1996; 10(3): 247-254. ISSN: 0920-654X; CODEN: JCADEQ.
9. ALLEN, FRANK H.; JOHNSON, OWEN. 1991. Automated Conformational Analysis from Crystallographic Data. 4. Statistical Descriptors for a Distribution of Torsion Angles. Acta Crystallographica, Section B: Structural Science. 1991; B47(1): 62-67. ISSN: 0108-7681; CODEN: ASBSDK.
10. ALLEN, FRANK H.; KENNARD, OLGA. 1993. 3D Search and Research Using the Cambridge Structural Database. Chemical Design Automation News. 1993; 8(1): 1, 31-37. ISSN: 0886-6716; CODEN: CDANEK.
11. ALLEN, FRANK H.; KENNARD, OLGA; TAYLOR, ROBIN. 1983. Systematic Analysis of Structural Data as a Research Technique in Organic Chemistry. Accounts of Chemical Research. 1983; 16: 146-153. ISSN: 0001-4842; CODEN: ACHRE4.
12. ALLEN, FRANK H.; TAYLOR, ROBIN. 1991. Automated Conformational Analysis from Crystallographic Data. 5. Recognition of Special Positions in Conformational Space in Symmetry-Modified Clustering Algorithms. Acta Crystallographica, Section B: Structural Science. 1991; B47(3): 404-412. ISSN: 0108-7681; CODEN: ASBSDK.
13. ARIËNS, EVERHARDUS J. 1966. Molecular Pharmacology, a Basis for Drug Design. Progress in Drug Research. 1966; 10: 429-529. ISSN: 0071-786X; CODEN: PDRRAI.
14. ARTYMIUK, PETER J.; BATH, PETER A.; GRINDLEY, HELEN M.; PEPPERRELL, CATHERINE A.; POIRRETTE, ANDREW R.; RICE, DAVID W.; THORNER, DAVID A.; WILD, DAVID J.; WILLETT, PETER; ALLEN, FRANK H.; TAYLOR, ROBIN. 1992a. Similarity Searching in Databases of Three-Dimensional Molecules and Macromolecules. Journal of Chemical Information and Computer Sciences. 1992; 32(6): 617-630. ISSN: 0095-2338; CODEN: JCISD8.
15. ARTYMIUK, PETER J.; GRINDLEY, HELEN M.; RICE, DAVID W.; UJAH, ELIZABETH C.; WILLETT, PETER. 1992b. Searching Techniques for the Tertiary Structures of Proteins in the Protein Data Bank. In: Collier, Harry R., ed. Recent Advances in Chemical Information: Proceedings of the Montreux 1991 International Chemical Information Conference; 1991 September 23-25; Annecy, France. Cambridge, England: The Royal Society of Chemistry; 1992. 91-106. ISSN: 0260-6291; ISBN: 0-85186-496-1.
16. ARTYMIUK, PETER J.; MITCHELL, ELEANOR M.; RICE, DAVID W.; WILLETT, PETER. 1989. Searching Techniques for Databases of Protein Secondary Structures. Journal of Information Science. 1989; 15(4/5): 287-298. ISSN: 0165-5515; CODEN: JIOSED.
17. ARTYMIUK, PETER J.; POIRRETTE, ANDREW R.; RICE, DAVID W.; WILLETT, PETER. 1995. The Use of Graph Theoretical Methods for the Comparison of the Structures of Biological Macromolecules. Topics in Current Chemistry. 1995; 174: 73-103. ISSN: 0340-1022; CODEN: TPCCAQ.
18. ASH, SHEILA; CLINE, MALCOLM A.; HOMER, R. WEBSTER; HURST, TAD; SMITH, GREGORY B. 1997. SYBYL Line Notation (SLN): A Versatile Language for Chemical Structure Representation. Journal of Chemical Information and Computer Sciences. 1997; 37(1): 71-79. ISSN: 0095-2338; CODEN: JCISD8.
19. ASHTON, MICHAEL J.; JAYE, MICHAEL C.; MASON, JONATHAN S. 1996. New Perspectives in Lead Generation. II: Evaluating Molecular Diversity. Drug Discovery Today. 1996; 1(2): 71-78. ISSN: 1359-6446; CODEN: DDTOFS.
20. ATTIAS, ROGER; DUBOIS, JACQUES EMILE. 1990. Substructure Systems: Concepts and Classifications. Journal of Chemical Information and Computer Sciences. 1990; 30(1): 2-7. ISSN: 0095-2338; CODEN: JCISD8.
21. BALABAN, ALEXANDRU T. 1995. Chemical Graphs: Looking Back and Glimpsing Ahead. Journal of Chemical Information and Computer Sciences. 1995; 35(3): 339-350. ISSN: 0095-2338; CODEN: JCISD8.
22. BALDUCCI, RENZO; PEARLMAN, ROBERT S. 1994. Efficient and Exact Solution of the Ring Perception Problem. Journal of Chemical Information and Computer Sciences. 1994; 34(4): 822-831. ISSN: 0095-2338; CODEN: JCISD8.
23. BARCELON-YANG, CYNTHIA S.; BROWNLEE, EVELYN L.; CALHOUN, EMMETT D.; CAPUTO, BRUNO A.; CUMBO, CHARLES C.; DANIEZEWSKI, JOSEPH P.; ECKEL, DOUGLAS A.; GLASPEY, KENNETH H.; GREEN-KOCHER, DARLYN C.; GRUBER, MARIANNE B.; ISSELMANN, MARGARET M.; JOHNS, THOMAS C.; KING, ALICIA P.; KRENTZ, DAVID M.; KVALNES, FLORENCE H.; MINKIEWICZ, LURAY M.; NAZER, BEHROOZ; PARSONS, ANGELA K.G.; PERROTTO, CAROL R.; RATLIFF, RITA D.; SIKES, JEANETTE C.; WEBSTER, AMIE H. 1995. Information Retrieval. In: Kroschwitz, Jacqueline I.; Howe-Grant, Mary, eds. Kirk-Othmer Encyclopedia of Chemical Technology: Volume 14. 4th edition. New York, NY: John Wiley & Sons; 1995. 220-276. ISBN: 0-471-52683-5 (vol. 14); LC: 91-16789.
24. BARNARD, JOHN M. 1988. Problems of Substructure Search and Their Solution. In: Warr, Wendy A., ed. Chemical Structures: The International Language of Chemistry: Proceedings of a Conference; 1987 May 31-June 4; Noordwijkerhout, The Netherlands. Berlin, Germany: Springer-Verlag; 1988. 113-126. ISBN: 0-387-50143-6; LC: 88-28595.
25. BARNARD, JOHN M. 1991. Structure Representation and Searching. In: Ash, Janet Elizabeth; Warr, Wendy A.; Willett, Peter, eds. Chemical Structure Systems: Computational Techniques for Representation, Searching, and Processing of Structural Information. Chichester, UK: Ellis Horwood; 1991. 9-56. ISBN: 0-13-126699-3; LC: 91-68520.
26. BARNARD, JOHN M. 1993. Substructure Searching Methods: Old and New. Journal of Chemical Information and Computer Sciences. 1993; 33(4): 532-538. ISSN: 0095-2338; CODEN: JCISD8.
27. BARNARD, JOHN M.; DOWNS, GEOFFREY M. 1992. Clustering of Chemical Structures on the Basis of Two-Dimensional Similarity Measures. Journal of Chemical Information and Computer Sciences. 1992; 32(6): 644-649. ISSN: 0095-2338; CODEN: JCISD8.
28. BARNARD, JOHN M.; LYNCH, MICHAEL F.; WELFORD, STEPHEN M. 1982. Computer Storage and Retrieval of Generic Structures in Chemical Patents. 4. An Extended Connection Table Representation for Generic Structures. Journal of Chemical Information and Computer Sciences. 1982; 22(3): 160-164. ISSN: 0095-2338; CODEN: JCISD8.
29. BARTH, ANDREAS; WESTERMANN, ULLA; PASUCHA, BEATE. 1994. Messenger and S4: A Comparison of Structure Search Systems. Journal of Chemical Information and Computer Sciences. 1994; 34(4): 714-722. ISSN: 0095-2338; CODEN: JCISD8.
30. BARTLETT, PAUL A.; LAURI, GEORGES. 1996. The CAVEAT Vector Approach for Structure-Based Design and Combinatorial Chemistry. In: Abstracts of Papers, 211th American Chemical Society National Meeting; 1996 March 24-28; New Orleans, LA. Washington, DC: American Chemical Society; 1996. COMP-14. ISSN: 0065-7727; ISBN: 0-8412-3397-7.
31. BARTLETT, PAUL A.; SHEA, GARY T.; TELFER, STEPHEN J.; WATERMAN, SCOTT. 1989. CAVEAT: A Program to Facilitate the Structure-Derived Design of Biologically Active Molecules. In: Roberts, Stanley M., ed. Molecular Recognition: Chemical and Biochemical Problems: Proceedings of an International Symposium; 1989 April; University of Exeter, England. Cambridge, England: Royal Society of Chemistry; 1989. 182-196. ISSN: 0260-6291; ISBN: 0-85186-796-0.
32. BARTMANN, ALEXANDER; MAIER, HELMUT; WALKOWIAK, DIRK; ROTH, BERNARD; HICKS, MARTIN G. 1993. Substructure Searching on Very Large Files by Using Multiple Storage Techniques. Journal of Chemical Information and Computer Sciences. 1993; 33(4): 539-541. ISSN: 0095-2338; CODEN: JCISD8.
33. BATH, PETER A.; POIRRETTE, ANDREW R.; WILLETT, PETER; ALLEN, FRANK H. 1994. Similarity Searching in Files of Three-Dimensional Chemical Structures: Comparison of Fragment-Based Measures of Shape Similarity. Journal of Chemical Information and Computer Sciences. 1994; 34(1): 141-147. ISSN: 0095-2338; CODEN: JCISD8.
34. BATH, PETER A.; POIRRETTE, ANDREW R.; WILLETT, PETER; ALLEN, FRANK H. 1995a. The Extent of the Relationship between the Graph-Theoretical and the Geometrical Shape Coefficients of Chemical Compounds. Journal of Chemical Information and Computer Sciences. 1995; 35(4): 714-716. ISSN: 0095-2338; CODEN: JCISD8.
35. BATH, PETER A.; POIRRETTE, ANDREW R.; WILLETT, PETER; ALLEN, FRANK H. 1995b. Response to Comment on "The Extent of the Relationship between the Graph-Theoretical and the Geometrical Shape Coefficients of Chemical Compounds." Journal of Chemical Information and Computer Sciences. 1995; 35(6): 1081. ISSN: 0095-2338; CODEN: JCISD8.
36. BAWDEN, DAVID. 1990. Applications of Two-Dimensional Chemical Similarity Measures to Database Analysis and Querying. In: Johnson, Mark A.; Maggiora, Gerald M., eds. Concepts and Applications of Molecular Similarity. New York, NY: John Wiley & Sons; 1990. 65-76. ISBN: 0-471-62175-7; LC: 89-49633.
37. BEMIS, GUY W.; KUNTZ, IRWIN D. 1992. A Fast and Efficient Method for 2D and 3D Molecular Shape Description, Journal of Computer-Aided Molecular Design. 1992; 6(6): 607-628. ISSN: 0920-654X; CODEN: JCADEQ.
38. BEMIS, GUY W.; MURCKO, MARK A. 1996. The Properties of Known Drugs. 1. Molecular Frameworks. Journal of Medicinal Chemistry. 1996; 39(15): 2887-2893. ISSN: 0022-2623; CODEN: JMCMAR.
39. BÖHM, HANS-JOACHIM. 1992a. The Computer Program LUDI: A New Method for the De Novo Design of Enzyme Inhibitors. Journal of Computer-Aided Molecular Design. 1992; 6(1): 61-78. ISSN: 0920-654X; CODEN: JCADEQ.
40. BÖHM, HANS-JOACHIM. 1992b. LUDI: Rule-Based Automatic Design of New Substituents for Enzyme Inhibitor Leads. Journal of Computer-Aided Molecular Design. 1992; 6(6): 593-606. ISSN: 0920-654X; CODEN: JCADEQ.
41. BÖHM, HANS-JOACHIM. 1994. On the Use of LUDI to Search the Fine Chemicals Directory for Ligands of Proteins of Known Three-Dimensional Structure. Journal of Computer-Aided Molecular Design. 1994; 8(5): 623-632. ISSN: 0920-654X; CODEN: JCADEQ.
42. BONCHEV, DANAIL G.; ROUVRAY, DENNIS H., eds. 1991. Chemical Graph Theory: Introduction and Fundamentals. New York, NY: Abacus Press; 1991. 288p. ISBN: 0-85626-454-7.
43. BOWIE, JACK E.; OLSON, ARTHUR J., eds. 1995. Data Visualization in Molecular Science: Tools for Insight and Innovation. Reading, MA: Addison-Wesley; 1995. 285p. ISBN: 0-201-58157-4; LC: 93-48422.
44. BOYD, SUSAN M.; BEVERLEY, MARTIN; NORSKOV, LEIF; HUBBARD, RODERICK E. 1995. Characterizing the Geometric Diversity of Functional Groups in Chemical Databases. Journal of Computer-Aided Molecular Design. 1995; 9(5): 417-424. ISSN: 0920-654X; CODEN: JCADEQ.
45. BRADSHAW, JOHN; WYNN, EDWARD WATCYN; SALT, DAVID WILLIAM; FORD, MARTYN GLENN. 1993. Topological Approaches to Three-Dimensional Molecular Shape. In: Wermuth, Camille-Georges, ed. Trends in QSAR and Molecular Modelling 92: Proceedings of the 9th European Symposium on Structure-Activity Relationships: QSAR and Molecular Modelling; 1992 September 7-11; Strasbourg, France, Leiden, The Netherlands: ESCOM; 1993. 220-224. ISBN: 90-72199-13-8.
46. BRIEM, HANS; KUNTZ, IRWIN D. 1996. Molecular Similarity Based on DOCK-Generated Fingerprints. Journal of Medicinal Chemistry. 1996; 39(17): 3401-3408. ISSN: 0022-2623; CODEN: JMCMAR.
47. BRINT, ANDREW T.; DAVIES, HAZEL M.; MITCHELL, ELEANOR M.; WILLETT, PETER. 1989. Rapid Geometric Searching in Protein Structures. Journal of Molecular Graphics. 1989; 7(1): 48-53. ISSN: 0263-7855; CODEN: JMGRDV.
48. BRINT, ANDREW T.; WILLETT, PETER. 1987. Algorithms for the Identification of Three-Dimensional Maximal Common Substructures. Journal of Chemical Information and Computer Sciences. 1987; 27(4): 152-158. ISSN: 0095-2338; CODEN: JCISD8.
49. BRON, C.; KERBOSCH, J. 1973. Finding All Cliques of an Undirected Graph (Algorithm 457). Communications of the ACM. 1973; 16(9): 575-577. ISSN: 0001-0782; CODEN: CACMA2.
50. BROWN, ROBERT D.; DOWNS, GEOFFREY M.; JONES, GARETH; WILLETT, PETER. 1994a. Hyperstructure Model for Chemical Structure Handling: Techniques for Substructure Searching. Journal of Chemical Information and Computer Sciences. 1994; 34(1): 47-53. ISSN: 0095-2338; CODEN: JCISD8.
51. BROWN, ROBERT D.; DOWNS, GEOFFREY M.; WILLETT, PETER; COOK, ANTHONY P.F. 1992. Hyperstructure Model for Chemical Structure Handling: Generation and Atom-by-Atom Searching of Hyperstructures. Journal of Chemical Information and Computer Sciences. 1992; 32(5): 522-531. ISSN: 0095-2338; CODEN: JCISD8.
52. BROWN, ROBERT D.; JONES, GARETH; WILLETT, PETER; GLEN, ROBERT C. 1994b. Matching Two-Dimensional Chemical Graphs Using Genetic Algorithms. Journal of Chemical Information and Computer Sciences. 1994; 34(1): 63-70. ISSN: 0095-2338; CODEN: JCISD8.
53. BROWN, ROBERT D.; MARTIN, YVONNE CONNOLLY. 1996. Use of Structure-Activity Data to Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection. Journal of Chemical Information and Computer Sciences. 1996; 36(3): 572-584. ISSN: 0095-2338; CODEN: JCISD8.
54. BROWN, ROBERT D.; MARTIN, YVONNE CONNOLLY. 1997. The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding. Journal of Chemical Information and Computer Sciences. 1997; 37(1): 1-9. ISSN: 0095-2338; CODEN: JCISD8.
55. BURDEN, FRANK R. 1989. Molecular Identification Number for Substructure Searches. Journal of Chemical Information and Computer Sciences. 1989; 29(3): 225-227. ISSN: 0095-2338; CODEN: JCISD8.
56. BURES, MARK G.; BROWN, ROBERT D.; MARTIN, YVONNE CONNOLLY. 1995. Analyzing Large Chemical Databases to Increase the Diversity of a Corporate Compound Collection. In: Abstracts of Papers, 210th American Chemical Society National Meeting; 1995 August 20-24; Chicago, IL. Washington, DC: American Chemical Society; 1995. CINF-60. ISSN: 0065-7727; ISBN: 0-8412-3222-9.
57. BURES, MARK G.; MARTIN, YVONNE CONNOLLY; WILLETT, PETER. 1994. Searching Techniques for Databases of Three-Dimensional Chemical Structures. In: Eliel, Ernest L.; Wilen, Samuel H., eds. Topics in Stereochemistry: Volume 21. New York, NY: John Wiley & Sons; 1994. 467-511. ISSN: 0082-500X; ISBN: 0-471-52120-5.
58. BUTINA, DARKO. 1995. Inspection of Jarvis-Patrick Clustering Using a Profiling Technique (Computational Aspects of Chemical Libraries: Abstracts of the Molecular Graphics and Modelling Society Conference; 1995 April 10-12; University of Leeds, UK). Chemical Design Automation News. 1995; 10(4): 37. ISSN: 0886-6716; CODEN: CDANEK.
59. CARHART, RAYMOND E.; SMITH, DENNIS H.; VENKATARAGHAVAN, RENGACHARI. 1985. Atom Pairs as Molecular Features in Structure -Activity Studies: Definition and Applications. Journal of Chemical Information and Computer Sciences. 1985; 25(2): 64-73. ISSN: 0095-2338; CODEN: JCISD8.
60. CHAIKEN, IRWIN M.; JANDA, KIM D., eds. 1996. Molecular Diversity and Combinatorial Chemistry: Libraries and Drug Discovery. Washington, DC: American Chemical Society; 1996. 328p. ISBN: 0-8412-3450-7; LC: 96-20429.
61. CHANG, SHI-KUO. 1990. Visual Reasoning for Information Retrieval from Very Large Databases. Journal of Visual Languages and Computing. 1990; 1(1): 41-58. ISSN: 1045-926X; CODEN: JVLCE7.
62. CHAU, P.-L.; DEAN, PHILIP MICHAEL. 1992a. Automated Site-Directed Drug Design: Searches of the Cambridge Structural Database for Bond Lengths in Molecular Fragments to Be Used for Automated Structure Assembly. Journal of Computer-Aided Molecular Design. 1992; 6(4): 397-406. ISSN: 0920-654X; CODEN: JCADEQ.
63. CHAU, P.-L.; DEAN, PHILIP MICHAEL. 1992b. Automated Site-Directed Drug Design: The Generation of a Basic Set of Fragments to Be Used for Automated Structure Assembly. Journal of Computer-Aided Molecular Design. 1992; 6(4): 385-396. ISSN: 0920-654X; CODEN: JCADEQ.
64. CHENG, CHENG; MAGGIORA, GERALD M.; LAJINESS, MICHAEL S.; JOHNSON, MARK A. 1996. Four Association Coefficients for Relating Molecular Similarity Measures. Journal of Chemical Information and Computer Sciences. 1996; 36(4): 909-915. ISSN: 0095-2338; CODEN: JCISD8.
65. CHRISTIE, BRADLEY D.; HENRY, DOUGLAS R.; WIPKE, W TODD; MOOCK, THOMAS E. 1990. Database Structure and Searching in MACCS-3D. Tetrahedron Computer Methodology. 1990; 3(6C): 653-664. (Delayed publication in 1992). ISSN: 0898-5529; CODEN: TCMTE6.
66. CHRISTIE, BRADLEY D.; LELAND, BURTON A.; NOURSE, JAMES G. 1993. Structure Searching in Chemical Databases by Direct Lookup Methods. Journal of Chemical Information and Computer Sciences. 1993; 33(4): 545-547. ISSN: 0095-2338; CODEN: JCISD8.
67. CIEPLAK, T. 1991. The Beauty of the Graphical Structure Graph. In: Gmehling, Jürgen, ed. Software Development in Chemistry 5: Proceedings of the 5th Workshop "Computers in Chemistry"; 1990 November 21-23; Oldenburg, Germany. Berlin, Germany: Springer-Verlag; 1991. 225-231. ISBN: 3-540-53532-2; LC: 91-18942.
68. CLARK, DAVID E.; JONES, GARETH; WILLETT, PETER; KENNY, PETER W.; GLEN, ROBERT C. 1994. Pharmacophoric Pattern Matching in Files of Three-Dimensional Chemical Structures: Comparison of Conformational-Searching Algorithms for Flexible Searching. Journal of Chemical Information and Computer Sciences. 1994; 34(1): 197-206. ISSN: 0095-2338; CODEN: JCISD8.
69. CLARK, DAVID E.; WESTHEAD, DAVID R.; SYKES, RICHARD A.; MURRAY, CHRISTOPHER W. 1996. Active-Site-Directed 3D Database Searching: Pharmacophore Extraction and Validation of Hits. Journal of Computer-Aided Molecular Design. 1996; 10(5): 397-416. ISSN: 0920-654X; CODEN: JCADEQ.
70. CLARK, DAVID E.; WILLETT, PETER; KENNY, PETER W. 1991. Pharmacophoric Pattern Matching in Files of Three-Dimensional Chemical Structures: Use of Smoothed Bounded Distances for Incompletely-Specified Query Patterns. Journal of Molecular Graphics. 1991; 9(3): 157-160. ISSN: 0263-7855; CODEN: JMGRDV.
71. CLARK, DAVID E.; WILLETT, PETER; KENNY, PETER W. 1992. Pharmacophoric Pattern Matching in Files of Three-Dimensional Chemical Structures: Use of Bounded Distance Matrices for the Representation and Searching of Conformationally Flexible Molecules. Journal of Molecular Graphics. 1992; 10(4): 194-204. ISSN: 0263-7855; CODEN: JMGRDV.
72. CLARK, DAVID E.; WILLETT, PETER; KENNY, PETER W. 1993. Pharmacophoric Pattern Matching in Files of Three-Dimensional Chemical Structures: Implementation of Flexible Searching. Journal of Molecular Graphics. 1993; 11(3): 146-156. ISSN: 0263-7855; CODEN: JMGRDV.
73. CRAMER, RICHARD D., III; CLARK, ROBERT D.; PATTERSON, DAVID E.; FERGUSON, ALLAN M. 1996. Bioisosterism as a Molecular Diversity Descriptor: Steric Fields of Single "Topomeric" Conformers. Journal of Medicinal Chemistry. 1996; 39(16): 3060-3069. ISSN: 0022-2623; CODEN: JMCMAR.
74. CUMMINS, DAVID J.; ANDREWS, C. WEBSTER; BENTLEY, JAMES A.; CORY, MICHAEL. 1996. Molecular Diversity in Chemical Databases: Comparison of Medicinal Chemistry Knowledge Bases and Databases of Commercially Available Compounds. Journal of Chemical Information and Computer Sciences. 1996; 36(4): 750-763. ISSN: 0095-2338; CODEN: JCISD8.
75. CUTTING, DOUGLASS R.; KARGER, DAVID R.; PEDERSEN, JAN O.; TUKEY, JOHN W. 1992. Scatter/Gather: A Cluster-Based Approach to Browsing Large Document Collections. In: Belkin, Nicholas; Ingwersen, Peter; Pejtersen, Annelise Mark, eds. SIGIR '92: Proceedings of the Association for Computing Machinery Special Interest Group on Information Retrieval (ACM/SIGIR) 15th Annual International Conference on Research and Development in Information Retrieval; 1992 June 21-24; Copenhagen, Denmark. New York, NY: ACM; 1992. 318-329. ISSN: 0163-5840; ISBN: 0-89791-523-2; ACM order no. 606920.
76. DAVIES, KEITH. 1996. Using Pharmacophore Diversity to Select Molecules to Test from Commercial Catalogues. In: Chaiken, Irwin M.; Janda, Kim D., eds. Molecular Diversity and Combinatorial Chemistry: Libraries and Drug Discovery. Washington, DC: American Chemical Society; 1996. 309-316. ISBN: 0-8412-3450-7; LC: 96-20429.
77. DAVIES, KEITH; BRIANT, CLIVE. 1995. Combinatorial Chemistry Library Design Using Pharmacophore Diversity. Network Science. 1995; 1(1). ISSN: 1092-7360; CODEN: NESCF2. Available WWW: http:// www.awod.com/netsci/Science/Combichem/feature05.html.
78. DAVIES, KEITH; BRIANT, CLIVE; UPTON, ROGER M. 1995. Clustering Technology to Sample the Results of Database Searches. In: Abstracts of Papers, 210th American Chemical Society National Meeting; 1995 August 20-24; Chicago, IL. Washington, DC: American Chemical Society; 1995. CINF-61. ISSN: 0065-7727; ISBN: 0-8412-3222-9.
79. DEAN, PHILIP MICHAEL, ed. 1995. Molecular Similarity in Drug Design. Glasgow, UK: Blackie; 1995. 342p. ISBN: 0-7514-0221-4; LC: 94-78528.
80. DEAN, PHILIP MICHAEL; PERKINS, TIMOTHY D.J. 1993. Searching for Molecular Similarity between Flexible Molecules. In: Wermuth, Camille-Georges, ed. Trends in QSAR and Molecular Modelling 92: Proceedings of the 9th European Symposium on Structure-Activity Relationships: QSAR and Molecular Modelling; 1992 September 7-11; Strasbourg, France. Leiden, The Netherlands: ESCOM; 1993. 207-215. ISBN: 90-72199-13-8.
81. DENGLER, ALF; UGI, IVAR. 1991. A Central Atom-Based Algorithm and Computer Program for Substructure Search. Computers & Chemistry. 1991; 15(2): 103-108. ISSN: 0097-8485; CODEN: COCHDK.
82. DING, YANBO; PARIS, C. GREGORY; KOLB, HARTMUTH; MCMARTIN, COLIN; BOHACEK, REGINE. 1996. De Novo Generation of Heterocyclic Systems. In: Abstracts of Papers, 212th American Chemical Society National Meeting; 1996 August 25-29; Orlando, FL. Washington, DC: American Chemical Society; 1996. COMP-166. ISSN: 0065-7727; ISBN: 0-8412-3402-7.
83. DOMINE, DANIEL; DEVILLERS, JAMES; WIENKE, DIETRICH; BUYDENS, LUTGARDE M.C. 1997. ART 2-A for Optimal Test Series Design in QSAR. Journal of Chemical Information and Computer Sciences. 1997; 37(1): 10-17. ISSN: 0095-2338; CODEN: JCISD8.
84. DOMOKOS, LÁSZLÓ. 1990. Keys to the Beilstein Database (A Ring Searching Algorithm). In: Gasteiger, Johann, ed. Software Development in Chemistry 4: Proceedings of the 4th Workshop "Computers in Chemistry"; 1989 November 22-24; Hochfilzen, Tyrol, Austria. Berlin, Germany: Springer-Verlag; 1990. 31-41. ISBN: 3-540-52173-9; LC: 90-9995.
85. DOMOKOS, LÁSZLÓ. 1993. Beilstein Ring Search System. 1. General Design. Journal of Chemical Information and Computer Sciences. 1993; 33(5): 663-667. ISSN: 0095-2338; CODEN: JCISD8.
86. DOWNS, GEOFFREY M. 1993. Rings - The Importance of Being Perceived. In: Warr, Wendy A., ed. Chemical Structures 2: The International Language of Chemistry; Proceedings of the 2nd International Conference; 1990 June 3-7; Noordwijkerhout, The Netherlands, Berlin, Germany: Springer-Verlag; 1993. 207-219. ISBN: 3-540-56369-5; LC: 92-45010.
87. DOWNS, GEOFFREY M.; BARNARD, JOHN M. 1997. Techniques for Generating Descriptive Fingerprints in Combinatorial Libraries. Journal of Chemical Information and Computer Sciences. 1997; 37(1): 59-61. ISSN: 0095-2338; CODEN: JCISD8.
88. DOWNS, GEOFFREY M.; GILLET, VALERIE J.; HOLLIDAY, JOHN D.; LYNCH, MICHAEL F. 1989a. Review of Ring Perception Algorithms for Chemical Graphs. Journal of Chemical Information and Computer Sciences. 1989; 29(3): 172-187. ISSN: 0095-2338; CODEN: JCISD8.
89. DOWNS, GEOFFREY M.; GILLET, VALERIE J.; HOLLIDAY, JOHN D.; LYNCH, MICHAEL F. 1989b. Theoretical Aspects of Ring Perception and Development of the Extended Set of Smallest Rings Concept. Journal of Chemical Information and Computer Sciences. 1989; 29(3): 187-206. ISSN: 0095-2338; CODEN: JCISD8.
90. DOWNS, GEOFFREY M.; POIRRETTE, ANDREW R.; WILLETT, PETER; WALSH, PETER T. 1993. Evaluation of Similarity Searching Methods Using Activity and Toxicity Data. In: Warr, Wendy A., ed. Chemical Structures 2: The International Language of Chemistry: Proceedings of the 2nd International Conference; 1990 June 3-7; Noordwijkerhout, The Netherlands. Berlin, Germany: Springer-Verlag; 1993. 409-421. ISBN: 3-540-56369-5; LC: 92-45010.
91. DOWNS, GEOFFREY M.; WILLETT, PETER. 1995. Clustering of Chemical Structure Databases for Compound Selection. In: van de Waterbeemd, Han, ed. Advanced Computer-Assisted Techniques in Drug Discovery. New York, NY: VCH; 1995. 111-130. ISBN: 3-527-29248-9; LC: 94-39495.
92. DOWNS, GEOFFREY M.; WILLETT, PETER. 1996. Similarity Searching in Databases of Chemical Structures. In: Lipkowitz, Kenny B.; Boyd, Donald B., eds. Reviews in Computational Chemistry: Volume 7. New York, NY: VCH; 1996. 1-66. ISSN: 1069-3599; ISBN: 1-56081-915-4.
93. DOWNS, GEOFFREY M.; WILLETT, PETER; FISANICK, WILLIAM. 1994. Similarity Searching and Clustering of Chemical-Structure Databases Using Molecular Property Data. Journal of Chemical Information and Computer Sciences. 1994; 34(5): 1094-1102. ISSN: 0095-2338; CODEN: JCISD8.
94. DRUKER, R.; PFAHLER, L.B.; REYNOLDS, C.H. 1996. Finding a Needle in a Haystack: Using Topological Similarity to Identify Biologically Active Leads. In: Abstracts of Papers, 211th American Chemical Society National Meeting; 1996 March 24-28; New Orleans, LA. Washington, DC: American Chemical Society; 1996. COMP-47. ISSN: 0065-7727; ISBN: 0-8412-3397-7.
95. DUBES, RICHARD C.; JAIN, ANIL K. 1979. Validity Studies in Clustering Methodologies. Pattern Recognition. 1979; 11(4): 235-254. ISSN: 0031-3203; CODEN: PTNRA8.
96. DUBOIS, JACQUES EMILE; PANAYE, ANNICK; ATTIAS, ROGER. 1987. DARC System: Notions of Defined and Generic Substructures. Filiation and Coding of FREL Substructure (SS) Classes. Journal of Chemical Information and Computer Sciences. 1987; 27(2): 74-82. ISSN: 0095-2338; CODEN: JCISD8.
97. EHRLICH, PAUL. 1909. Über den Jetzigen Stand der Chemotherapie. Berichte der Deutschen Chemischen Gesellschaft. 1909; 42: 17-47. (In German; since 1947 known as Chemische Berichte). ISSN: 0009-2940; CODEN: CHBEAM). ISSN: 0365-9496; CODEN: BDCGAS.
98. ESTER, MARTIN; KRIEGEL, HANS-PETER; XU, XIAOWEL 1995a. A Database Interface for Clustering in Large Spatial Databases. In: Fayyad, Usama M.; Uthurusamy, Ramasamy, eds. KDD-95: Proceedings of the 1st International Conference on Knowledge Discovery and Data Mining; 1995 August 20-21; Montreal, Quebec, Canada. Menlo Park, CA: AAAI Press; 1995. 94-99. (Sponsored by American Association for Artificial Intelligence [AAAI]). ISBN: 0-929280-82-2.
99. ESTER, MARTIN; KRIEGEL, HANS-PETER; XU, XIAOWEI. 1995b. Knowledge Discovery in Large Spatial Databases: Focusing Techniques for Efficient Class Identification. In: Egenhofer, Max J.; Herring, John R., eds. SSD '95: Proceedings of the 4th International Symposium on Advances in Spatial Databases; 1995 August 6-9; Portland, ME. Berlin, Germany: Springer-Verlag; 1995. 67-82. ISBN: 3-540-60159-7; LC: 95-24609.
100. ESTRADA, ERNESTO. 1995. Edge Adjacency Relationships and a Novel Topological Index Related to Molecular Volume. Journal of Chemical Information and Computer Sciences. 1995; 35(1): 31-33. ISSN: 0095-2338; CODEN: JCISD8.
101. FAN, BOTAO; PANAYE, ANNICK; DOUCET, JEAN-PIERRE; BARBU, ALAIN. 1993. A New Algorithm for Directly Finding the Smallest Set of Smallest Rings from a Connection Table. Journal of Chemical Information and Computer Sciences. 1993; 33(5): 657-662. ISSN: 0095-2338; CODEN: JCISD8.
102. FERGUSON, ALLAN M.; HERITAGE, TREVOR W.; JONATHON, P.; PACK, S. E.; PHILLIPS, L.; ROGAN, J.; SNAITH, P. J. 1997. EVA: A New Theoretically Based Molecular Descriptor for Use in QSAR/QSPR Analysis. Journal of Computer-Aided Molecular Design. 1997; 11(2): 143-152. ISSN: 0920-654X; CODEN: JCADEQ.
103. FIGUERAS, JOHN. 1992. Automorphism and Equivalence Classes. Journal of Chemical Information and Computer Sciences. 1992; 32(2): 153-157. ISSN: 0095-2338; CODEN: JCISD8.
104. FIGUERAS, JOHN. 1996. Ring Perception Using Breadth-First Search. Journal of Chemical Information and Computer Sciences. 1996; 36(5): 986-991. ISSN: 0095-2338; CODEN: JCISD8.
105. FISANICK, WILLIAM. 1990. The Chemical Abstracts Service Generic Chemical (Markush) Structure Storage and Retrieval Capability. 1. Basic Concepts. Journal of Chemical Information and Computer Sciences. 1990; 30(2): 145-154. ISSN: 0095-2338; CODEN: JCISD8.
106. FISANICK, WILLIAM; CROSS, KEVIN P.; FORMAN, J. CHRISTOPHER; RUSINKO, ANDREW, III. 1993. Experimental System for Similarity and 3D Searching of CAS Registry Substances. 1. 3D Substructure Searching. Journal of Chemical Information and Computer Sciences. 1993; 33(4): 548-559. ISSN: 0095-2338; CODEN: JCISD8.
107. FISANICK, WILLIAM; CROSS, KEVIN P.; RUSINKO, ANDREW, III. 1990. Characteristics of Computer-Generated 3D and Related Molecular Property Data for CAS Registry Substances. Tetrahedron Computer Methodology. 1990; 3(6C): 635-652. (Delayed publication in 1992). ISSN: 0898-5529; CODEN: TCMTE6.
108. FISANICK, WILLIAM; CROSS, KEVIN P.; RUSINKO, ANDREW, III. 1992. Similarity Searching on CAS Registry Substances. 1. Global Molecular Property and Generic Atom Triangle Geometric Searching. Journal of Chemical Information and Computer Sciences. 1992; 32(6): 664-674. ISSN: 0095-2338; CODEN: JCISD8.
109. FISANICK, WILLIAM; LIPKUS, ALAN H.; RUSINKO, ANDREW, III. 1994. Similarity Searching on CAS Registry Substances. 2. 2D Structural Similarity. Journal of Chemical Information and Computer Sciences. 1994; 34(1): 130-140. ISSN: 0095-2338; CODEN: JCISD8.
110. GASTEIGER, JOHANN; SADOWSKI, JENS; SCHUUR, JAN H.; SELZER, PAUL; STEINHAUER, LARISSA; STEINHAUER, VALENTIN. 1996. Chemical Information in 3D Space. Journal of Chemical Information and Computer Sciences. 1996; 36(5): 1030-1037. ISSN: 0095-2338; CODEN: JCISD8.
111. GIBSON, SAMUEL; MCGUIRE, ROSS; REES, DAVID C. 1996. Principal Components Describing Biological Activities and Molecular Diversity of Heterocyclic Aromatic Ring Fragments. Journal of Medicinal Chemistry. 1996; 39(20): 4065-4072. ISSN: 0022-2623; CODEN: JMCMAR.
112. GILLI, PAOLA; BERTOLASI, VALERIO; FERRETTI, VALERIA; GILLI, GASTONE. 1994. Evidence for Resonance-Assisted Hydrogen Bonding. 4. Covalent Nature of the Strong Homonuclear Hydrogen Bond. Study of the O-H - O System by Crystal Structure Correlation Methods. Journal of the American Chemical Society. 1994; 116(3): 909-915. ISSN: 0002-7863; CODEN: JACSAT.
113. GINN, CLAIRE M.R.; TURNER, DAVID B.; WILLETT, PETER; FERGUSON, ALLAN M.; HERITAGE, TREVOR W. 1997. Similarity Searching in Files of Three-Dimensional Chemical Structures: Evaluation of the EVA Descriptor and Combination of Rankings Using Data Fusion. Journal of Chemical Information and Computer Sciences. 1997; 37(1): 23-37. ISSN: 0095-2338; CODEN: JCISD8.
114. GLOVER, D.M.; HOPKE, PHILIP K. 1992. Exploration of Multivariate Chemical Data by Projection Pursuit. Chemometrics and Intelligent Laboratory Systems. 1992; 16(1): 45-59. ISSN: 0169-7439; CODEN: CILSEN.
115. GOOD, ANDREW C. 1995. 3D Molecular Similarity Indices and Their Application in QSAR Studies. In: Dean, Philip Michael, ed. Molecular Similarity in Drug Design. Glasgow, UK: Blackie; 1995. 24-56. ISBN: 0-7514-0221-4; LC: 94-78528.
116. GOOD, ANDREW C.; HODGKIN, EDWARD E.; RICHARDS, W. GRAHAM. 1992. Utilization of Gaussian Functions for the Rapid Evaluation of Molecular Similarity. Journal of Chemical Information and Computer Sciences. 1992; 32(3): 188-191. ISSN: 0095-2338; CODEN: JCISD8.
117. GOOD, ANDREW C.; KUNTZ, IRWIN D. 1995. Investigating the Extension of Pairwise Distance Pharmacophore Measures to Triplet-Based Descriptors. Journal of Computer-Aided Molecular Design. 1995; 9(4): 373-379. ISSN: 0920-654X; CODEN: JCADEQ.
118. GOOD, ANDREW C.; MASON, JONATHAN S. 1996. Three-Dimensional Structure Database Searches. In: Lipkowitz, Kenny B.; Boyd, Donald B., eds. Reviews in Computational Chemistry: Volume 7. New York, NY: VCH; 1996. 67-117. ISSN: 1069-3599; ISBN: 1-56081-915-4.
119. GOOD, ANDREW C.; RICHARDS, W. GRAHAM. 1993. Rapid Evaluation of Shape Similarity Using Gaussian Functions. Journal of Chemical Information and Computer Sciences. 1993; 33(1): 112-116. ISSN: 0095-2338; CODEN: JCISD8.
120. GREENE, JONATHAN; KAHN, SCOTT D.; SAVOJ, HAMID; SPRAGUE, PETER W.; TEIG, STEVEN L. 1994. Chemical Function Queries for 3D Database Search. Journal of Chemical Information and Computer Sciences. 1994; 34(6): 1297-1308. ISSN: 0095-2338; CODEN: JCISD8.
121. GRINDLEY, HELEN M.; ARTYMIUK, PETER J.; RICE, DAVID W.; WILLETT, PETER. 1993. Identification of Tertiary-Structure Resemblance in Proteins Using a Maximal Common Subgraph Isomorphism Algorithm. Journal of Molecular Biology. 1993; 229(3): 707-721. ISSN: 0022-2836; CODEN: JMOBAK.
122. GRINDLEY, HELEN M.; LYNCH, MICHAEL F.; MANSON, GORDON A.; RASMUSSEN, EDIE M.; WILLETT, PETER; WILSON, GEORGE A.; WILSON, TERENCE D. 1989. Processing of Chemical Structure Databases Using Parallel Computer Hardware. In: Collier, Harry R., ed. Chemical Information: Information in Chemistry, Pharmacology, and Patents: Proceedings of the International Conference; 1989 September 26-28; Montreux, Switzerland. New York, NY and Berlin, Germany: Springer-Verlag; 1989. 253-269. ISSN: 0911-9566; ISBN: 0-387-51804-5, 3-540-51804-5 (Berlin); LC: 89-026224.
123. GÜNER, OSMAN F.; HENRY, DOUGLAS R.; MOOCK, THOMAS E.; PEARLMAN, ROBERT S. 1990. Flexible Queries in 3D Searching. 2. Techniques in 3D Query Formulation. Tetrahedron Computer Methodology. 1990; 3(6C): 557-563. (Delayed publication in 1992). ISSN: 0898-5529; CODEN: TCMTE6.
124. GÜNER, OSMAN F.; HENRY, DOUGLAS R.; OZKABAK, ALI G.; MOOCK, THOMAS E.; GUND, PETER H. 1996. Query Formulation and Refinement Techniques in 3D Database Searching. In: Abstracts of Papers, 211th American Chemical Society National Meeting; 1996 March 24-28; New Orleans, LA. Washington, DC: American Chemical Society; 1996. CINF-36. ISSN: 0065-7727; ISBN: 0-8412-3397-7.
125. GÜNER, OSMAN F.; HENRY, DOUGLAS R.; PEARLMAN, ROBERT S. 1992. Use of Flexible Queries for Searching Conformationally Flexible Molecules in Databases of Three-Dimensional Structures. Journal of Chemical Information and Computer Sciences. 1992; 32(1): 101-109. ISSN: 0095-2338; CODEN: JCISD8.
126. GUSHURST, ALAN J.; NOURSE, JAMES G.; HOUNSHELL, W. DOUGLAS; LELAND, BURTON A.; RAICH, DAVID G. 1991. The Substance Module: The Representation, Storage, and Searching of Complex Structures. Journal of Chemical Information and Computer Sciences. 1991; 31(4): 447-454. ISSN: 0095-2338; CODEN: JCISD8.
127. HAGADONE, THOMAS R. 1992. Molecular Substructure Similarity Searching: Efficient Retrieval in Two-Dimensional Structure Databases. Journal of Chemical Information and Computer Sciences. 1992; 32(5): 515-521. ISSN: 0095-2338; CODEN: JCISD8.
128. HAHN, MATHEW A. 1995. Receptor Surface Models. 1. Definition and Construction. Journal of Medicinal Chemistry. 1995; 38(12): 2080-2090. ISSN: 0022-2623; CODEN: JMCMAR.
129. HAHN, MATHEW A. 1997. Three-Dimensional Shape-Based Searching of Conformationally Flexible Compounds. Journal of Chemical Information and Computer Sciences. 1997; 37(1): 80-86. ISSN: 0095-2338; CODEN: JCISD8.
130. HAHN, MATHEW A.; ROGERS, DAVID. 1995. Receptor Surface Models. 2, Application to Quantitative Structure-Activity Relationships Studies. Journal of Medicinal Chemistry. 1995; 38(12): 2091-2102. ISSN: 0022-2623; CODEN: JMCMAR.
131. HALL, LOWELL H.; KIER, LEMONT B. 1991. The Molecular Connectivity Chi Indexes and Kappa Shape Indexes in Structure-Property Modeling. In: Lipkowitz, Kenny B.; Boyd, Donald B., eds. Reviews in Computational Chemistry: Volume 2. New York, NY: VCH Publishers; 1991. 367-422. ISSN: 1069-3599; ISBN: 1-56081-515-9.
132. HALL, LOWELL H.; KIER, LEMONT B. 1995. Electrotopological State Indices for Atom Types: A Novel Combination of Electronic, Topological, and Valence State Information. Journal of Chemical Information and Computer Sciences. 1995; 35(6): 1039-1045. ISSN: 0095-2338; CODEN: JCISD8.
133. HANSEN, PETER J.; JURS, PETER C. 1988. Chemical Applications of Graph Theory. Part I. Fundamentals and Topological Indices. Journal of Chemical Education. 1988; 65(7): 574-580. ISSN: 0021-9584; CODEN: JCEDA8.
134. HARAKI, KEVIN S.; SHERIDAN, ROBERT P.; VENKATARAGHAVAN, RENGACHARI; DUNN, DEBORAH A.; MCCULLOCH, RICHARD. 1990. Looking for Pharmacophores in 3D Databases: Does Conformational Searching Improve the Yield of Actives? Tetrahedron Computer Methodology. 1990; 3(6C): 565-573. (Delayed publication in 1992). ISSN: 0898-5529; CODEN: TCMTE6.
135. HENDRICKSON, MARISSA A.; NICKLAUS, MARC C.; MILNE, GEORGE W.A.; ZAHAREVITZ, DANIEL W. 1993. CONCORD and CAMBRIDGE: Comparison of Computer Generated Chemical Structures with X-ray Crystallographic Data. Journal of Chemical Information and Computer Sciences. 1993; 33(1): 155-163. ISSN: 0095-2338; CODEN: JCISD8.
136. HICKS, MARTIN G. 1992. Similarity and the Beilstein Information System: Searching for Concepts with Current Facts. Journal of Chemical Information and Computer Sciences. 1992; 32(6): 631-638. ISSN: 0095-2338; CODEN: JCISD8.
137. HICKS, MARTIN G.; JOCHUM, CLEMENS. 1990. Substructure Search Systems. 1, Performance Comparison of the MACCS, DARC, HTSS, CAS Registry MVSSS, and S4 Substructure Search Systems. Journal of Chemical Information and Computer Sciences. 1990; 30(2): 191-199. ISSN: 0095-2338; CODEN: JCISD8.
138. HICKS, MARTIN G.; JOCHUM, CLEMENS; MAIER, HELMUT. 1990. Substructure Search Systems for Large Chemical Data Bases. Analytica Chimica Acta. 1990; 235: 87-92. ISSN: 0003-2670; CODEN: ACACAM.
139. HIPPE, ZDZISLAW. 1991. Artificial Intelligence in Chemistry: Structure Elucidation and Simulation of Organic Reactions. Amsterdam, The Netherlands: Elsevier; 1991. 278p. ISBN: 0-444-98746-0; LC: 90-3328.
140. HO, CHRIS M.W.; MARSHALL, GARLAND R. 1993a. FOUNDATION: A Program to Retrieve All Possible Structures Containing a User-Defined Minimum Number of Matching Query Elements from Three-Dimensional Databases. Journal of Computer-Aided Molecular Design. 1993; 7(1): 3-22. ISSN: 0920-654X; CODEN: JCADEQ.
141. HO, CHRIS M.W.; MARSHALL, GARLAND R. 1993b. SPLICE: A Program to Assemble Partial Query Solutions from Three-Dimensional Database Searches into Novel Ligands. Journal of Computer-Aided Molecular Design. 1993; 7(6): 623-647. ISSN: 0920-654X; CODEN: JCADEQ.
142. HODES, LOUIS. 1989. Clustering a Large Number of Compounds. 1. Establishing the Method on an Initial Sample. Journal of Chemical Information and Computer Sciences. 1989; 29(2): 66-71. ISSN: 0095-2338; CODEN: JCISD8.
143. HODES, LOUIS. 1992. Limits of Classification. 2. Comment on Lawson and Jurs. Journal of Chemical Information and Computer Sciences. 1992; 32(2): 157-166. ISSN: 0095-2338; CODEN: JCISD8.
144. HODES, LOUIS; FELDMAN, ALFRED. 1991. Clustering a Large Number of Compounds. 3. The Limits of Classification. Journal of Chemical Information and Computer Sciences. 1991; 31 (2): 347-350. ISSN: 0095-2338; CODEN: JCISD8.
145. HOFFMANN, ROALD; LASZLO, PIERRE. 1991. Representation in Chemistry. Angewandte Chemie, International Edition in English. 1991; 30(1): 1-16. ISSN: 0570-0833; CODEN: ACIEAY.
146. HOLLIDAY, JOHN D.; LYNCH, MICHAEL F. 1995. Computer Storage and Retrieval of Generic Chemical Structures in Patents. 17. Evaluation of the Refined Search. Journal of Chemical Information and Computer Sciences. 1995; 35(4): 659-662. ISSN: 0095-2338; CODEN: JCISD8.
147. HOLLIDAY, JOHN D.; RANADE, SONIA S.; WILLETT, PETER. 1995. A Fast Algorithm for Selecting Sets of Dissimilar Molecules from Large Chemical Databases. Quantitative Structure-Activity Relationships. 1995; 14(6): 501-506. ISSN: 0931-8771; CODEN: QSARDI.
148. HU, CHANG-YU; XU, LU. 1996. On Highly Discriminating Molecular Topological Index. Journal of Chemical Information and Computer Sciences. 1996; 36(1): 82-90. ISSN: 0095-2338; CODEN: JCISD8.
149. HUDSON, BRIAN D.; HYDE, RICHARD M.; RAHR, ELIZABETH; WOOD, JOHN; OSMAN, JULIAN. 1996. Parameter Based Methods for Compound Selection from Chemical Databases. Quantitative Structure-Activity Relationships. 1996; 15(4): 285-289. ISSN: 0931-8771; CODEN: QSARDI.
150. HUMBLET, CHRISTINE C.; DUNBAR, JAMES B., JR. 1993. 3D Database Searching and Docking Strategies. Annual Reports in Medicinal Chemistry. 1993; 28: 275-284. ISSN: 0065-7743; CODEN: ARMCBI.
151. HURST, TAD. 1994. Flexible 3D Searching: The Directed Tweak Technique. Journal of Chemical Information and Computer Sciences. 1994; 34(1): 190-196. ISSN: 0095-2338; CODEN: JCISD8.
152. JARVIS, R.A.; PATRICK, EDWARD A. 1973. Clustering Using a Similarity Measure Based on Shared Near Neighbors. IEEE Transactions on Computers. 1973; C-22(11): 1025-1034. ISSN: 0018-9340; CODEN: ITCOB4.
153. JOHNSON, A. PETER; BAYADA, DENIS M.; CHAU, ADRIAN. 1995. C3: Clustering and Common Core Detection (Computational Aspects of Chemical Libraries: Abstracts of the Molecular Graphics and Modelling Society Conference; 1995 April 10-12; University of Leeds, UK). Chemical Design Automation News. 1995; 10(4): 39. ISSN: 0886-6716; CODEN: CDANEK.
154. JOHNSON, MARK A. 1989. A Review and Examination of the Mathematical Spaces Underlying Molecular Similarity Analysis. Journal of Mathematical Chemistry. 1989; 3(2): 117-145. ISSN: 0259-9791; CODEN: JMCHEG.
155. JOHNSON, MARK A.; MAGGIORA, GERALD M., eds. 1990. Concepts and Applications of Molecular Similarity. New York, NY: John Wiley & Sons; 1990. 393p. ISBN: 0-471-62175-7; LC: 89-49633.
156. JOHNSON, PAM; MALISKI, EDWARD G. 1994. Processing the Ore of Database Mining: Evaluate and Edit Large Hitlists through Cluster Browsing. Chemical Design Automation News. 1994; 9(11/12): 1,25-27. ISSN: 0886-6716; CODEN: CDANEK.
157. JONES, GARETH; WILLETT, PETER; GLEN, ROBERT C. 1994. Genetic Algorithms and Their Application to Problems in Chemical Structure Handling. In: Collier, Harry R., ed. Proceedings of the [6th] 1994 International Chemical Information Conference; 1994 October 17-19; Annecy, France. Calne, England: Infonortics Ltd.; 1994. 135-148. ISBN: 1-873699-13-1; LC: 95-233875.
158. JUDSON, PHILIP N. 1992. Structural Similarity Searching Using Descriptors Developed for Structure-Activity Relationship Studies. Journal of Chemical Information and Computer Sciences. 1992; 32(6): 657-663. ISSN: 0095-2338; CODEN: JCISD8.
159. KABSCH, WOLFGANG; SANDER, CHRISTIAN. 1983. Dictionary of Protein Secondary Structure: Pattern Recognition of Hydrogen-Bonded and Geometrical Features. Biopolymers. 1983; 22(12): 2577-2637. ISSN: 0006-3525; CODEN: BIPMAA.
160. KEARSLEY, SIMON K.; SALLAMACK, SUSAN; FLUDER, EUGENE M.; ANDOSE, JOSEPH D.; MOSLEY, RALPH T.; SHERIDAN, ROBERT P. 1996. Chemical Similarity Using Physiochemical Property Descriptors. Journal of Chemical Information and Computer Sciences. 1996; 36(1): 118-127. ISSN: 0095-2338; CODEN: JCISD8.
161. KEIM, DANIEL A.; KRIEGEL, HANS-PETER. 1996. Visualization Techniques for Mining Large Databases: A Comparison. IEEE Transactions on Knowledge and Data Engineering. 1996; 8(6): 923-938. ISSN: 1041-4347; CODEN: ITKEEH.
162. KIER, LEMONT B. 1971. Molecular Orbital Theory in Drug Research. New York, NY: Academic Press; 1971. 258p. ISBN: 0-12-406550-3; LC: 73-137616.
163. KINNEY, JOHN B.; BOLINSKI, MARTHA M.; POWELL, JAMES E. 1995. Practical Aspects of the Comparison of Large Chemical Libraries (Computational Aspects of Chemical Libraries: Abstracts of the Molecular Graphics and Modelling Society Conference; 1995 April 10-12; University of Leeds, UK). Chemical Design Automation News. 1995; 10(4): 36. ISSN: 0886-6716; CODEN: CDANEK.
164. KLEBE, GERHARD; MIETZNER, THOMAS. 1994. A Fast and Efficient Method to Generate Biologically Relevant Conformations. Journal of Computer-Aided Molecular Design. 1994; 8(5): 583-606. ISSN: 0920-654X; CODEN: JCADEQ.
165. KUNTZ, IRWIN D.; BLANEY, JEFFREY M.; OATLEY, STUART J.; LANGRIDGE, ROBERT; FERRIN, THOMAS E. 1982. A Geometric Approach to Macromolecule-Ligand Interactions. Journal of Molecular Biology. 1982; 161: 269-288. ISSN: 0022-2836; CODEN: JMOBAK.
166. KUNTZ, IRWIN D.; MENG, ELAINE C.; SHOICHET, BRIAN K. 1994. Structure-Based Molecular Design. Accounts of Chemical Research. 1994; 27(5): 117-123. ISSN: 0001-4842; CODEN: ACHRE4.
167. LAJINESS, MICHAEL S. 1991. The Evaluation of the Performance of Dissimilarity Selection. In: Silipo, C.; Vittoria, A., eds. QSAR: Rational Approaches to the Design of Bioactive Compounds: Proceedings of the 8th European Symposium on Quantitative Structure-Activity Relationships; 1990 September 9-13; Sorrento, Italy. Amsterdam, The Netherlands: Elsevier; 1991. 201-204. ISSN: 0165-7208; ISBN: 0-444-88839-X; LC: 91-10255.
168. LAURI, GEORGES; BARTLETT, PAUL A. 1994. CAVEAT: A Program to Facilitate the Design of Organic Molecules. Journal of Computer-Aided Molecular Design. 1994; 8(1): 51-66. ISSN: 0920-654X; CODEN: JCADEQ.
169. LAWRENCE, MICHAEL C.; DAVIS, PAUL C. 1992. CLIX: A Search Algorithm for Finding Novel Ligands Capable of Binding Proteins of Known Three-Dimensional Structure. Proteins: Structure, Function, and Genetics. 1992; 12: 31-41. ISSN: 0887-3585; CODEN: PSFGEY.
170. LAWSON, ALEXANDER J. 1989. Chemical Structure Browsing. In: Warr, Wendy A., ed. Chemical Structure Information Systems: Interfaces, Communication, and Standards. Washington, DC: American Chemical Society; 1989. 41-49. (ACS Symposium Series, 400). ISSN: 0097-6156; ISBN: 0-8412-1664-9; LC: 89-14988.
171. LAWSON, RICHARD G.; JURS, PETER C. 1990a. Cluster Analysis of Acrylates to Guide Sampling for Toxicity Testing. Journal of Chemical Information and Computer Sciences. 1990; 30(1): 137-144. ISSN: 0095-2338; CODEN: JCISD8.
172. LAWSON, RICHARD G.; JURS, PETER C. 1990b. New Index for Clustering Tendency and Its Application to Chemical Problems. Journal of Chemical Information and Computer Sciences. 1990; 30(1): 36-41. ISSN: 0095-2338; CODEN: JCISD8.
173. LEACH, ANDREW R. 1994. An Algorithm to Directly Identify a Molecule's "Most Different" Conformations. Journal of Chemical Information and Computer Sciences. 1994; 34(3): 661-670. ISSN: 0095-2338; CODEN: JCISD8.
174. LEACH, ANDREW R. 1995. The Treatment of Conformationally Flexible Molecules in Similarity and Complementarity Searching. In: Dean, Philip Michael, ed. Molecular Similarity in Drug Design. Glasgow, UK: Blackie; 1995. 57-88. ISBN: 0-7514-0221-4; LC: 94-78528.
175. LELAND, BURTON A.; CHRISTIE, BRADLEY D.; NOURSE, JAMES G.; GRIER, DAVID L.; CARHART, RAYMOND E.; MAFFETT, TIM M.; WELFORD, STEPHEN M.; SMITH, DENNIS H. 1997. Managing the Combinatorial Explosion. Journal of Chemical Information and Computer Sciences. 1997; 37(1): 62-70. ISSN: 0095-2338; CODEN: JCISD8.
176. LI, SONG; GAO, JIMIN; SATOH, TAKASHI; FRIEDMAN, THEA M.; EDLING, ANDREA E.; KOCH, UTE; CHOKSI, SWATI; HAN, XIAOBING; KORNGOLD, ROBERT; HUANG, ZIWEI. 1997. A Computer Screening Approach to Immunoglobulin Superfamily Structures and Interactions: Discovery of Small Non-Peptidic CD4 Inhibitors as Novel Immunotherapeutics. Proceedings of the National Academy of Sciences of the United States of America. 1997; 94(1): 73-78. ISSN: 0027-8424; CODEN: PNASA6.
177. LIN, XIA. 1992. Visualization for the Document Space. In: IEEE Computer Society. Technical Committee on Computer Graphics, ed. Visualization '92: Proceedings of the 3rd IEEE Visualization Conference; 1992 October 19-23; Boston, MA. Los Alamitos, CA: IEEE Computer Society Press; 1992. 274-281. ISBN: 0-8186-2897-9; LC: 92-73400; IEEE catalog no. 92CH3201-1.
178. LEPKUS, ALAN H. 1997. A Ring-Imbedding Index and Its Use in Substructure Searching. Journal of Chemical Information and Computer Sciences. 1997; 37(1): 92-97. ISSN: 0095-2338; CODEN: JCISD8.
179. LIPSCOMB, KAREN J.; LYNCH, MICHAEL F.; WILLETT, PETER. 1989. Chemical Structure Processing. In: Williams, Martha E., ed. Annual Review of Information Science and Technology: Volume 24. Amsterdam, The Netherlands: Elsevier Science Publishers for the American Society for Information Science; 1989. 189-238. ISSN: 0066-4200; ISBN: 0-444-87418-6; CODEN: ARISBC.
180. LOMMERSE, JOS P.M.; PRICE, SARAH L.; TAYLOR, ROBIN. 1997. Hydrogen Bonding of Carbonyl, Ether, and Ester Oxygen Atoms with Alkanol Hydroxyl Groups. Journal of Computational Chemistry. 1997; 18(6): 757-774. ISSN: 0192-8651; CODEN: JCCHDD.
181. LOMMERSE, JOS P.M.; STONE, ANTHONY J.; TAYLOR, ROBIN; ALLEN, FRANK H. 1996. The Nature and Geometry of Intermolecular Interactions between Halogens and Oxygen or Nitrogen. Journal of the American Chemical Society. 1996; 118(13): 3108-3116. ISSN: 0002-7863; CODEN: JACSAT.
182. LYNCH, MICHAEL F. 1993. The Sheffield University Generic Chemical Structures Project. World Patent Information. 1993; 15(3): 135-141. ISSN: 0172-2190; CODEN: WPAID2.
183. LYNCH, MICHAEL F.; HOLLIDAY, JOHN D. 1996. The Sheffield Generic Structures Project -A Retrospective Review. Journal of Chemical Information and Computer Sciences. 1996; 36(5): 930-939. ISSN: 0095-2338; CODEN: JCISD8.
184. MARRONE, TAMI J.; BRIGGS, JAMES M.; MCCAMMON, J. ANDREW. 1997. Structure-Based Drug Design: Computational Advances. In: Cho, Arthur K.; Blaschke, Terrence F.; Ho, Ing K.; Loh, Horace H., eds. Annual Review of Pharmacology and Toxicology: Volume 37. Palo Alto, CA: Annual Reviews; 1997. 71-90. ISSN: 0362-1642; ISBN: 0-8243-0437-3; LC: 61-5649.
185. MARTIN, ERIC J.; BLANEY, JEFFREY M.; SIANI, MICHAEL A.; SPELLMEYER, DAVID C.; WONG, ALEX K.; MOOS, WALTER H. 1995. Measuring Diversity: Experimental Design of Combinatorial Libraries for Drug Discovery. Journal of Medicinal Chemistry. 1995; 38(9): 1431-1436. ISSN: 0022-2623; CODEN: JMCMAR.
186. MARTIN, YVONNE CONNOLLY. 1992, 3D Database Searching in Drug Design. Journal of Medicinal Chemistry. 1992; 35(12): 2145-2154. ISSN: 0022-2623; CODEN: JMCMAR.
187. MARTIN, YVONNE CONNOLLY; BURES, MARK G.; DANAHER, ELIZABETH A.; DELAZZER, JERRY. 1993. New Strategies That Improve the Efficiency of the 3D Design of Bioactive Molecules. In: Wermuth, Camille-Georges, ed. Trends in QSAR and Molecular Modelling 92: Proceedings of the 9th European Symposium on Structure-Activity Relationships: QSAR and Molecular Modelling; 1992 September 7-11; Strasbourg, France. Leiden, The Netherlands: ESCOM; 1993. 20-26. ISBN: 90-72199-13-8.
188. MARTIN, YVONNE CONNOLLY; BURES, MARK G.; WILLETT, PETER. 1990. Searching Databases of Three-Dimensional Structures. In: Lipkowitz, Kenny B.; Boyd, Donald B., eds. Reviews in Computational Chemistry: Volume 1. New York, NY: VCH Publishers; 1990. 213-263. ISSN: 1069-3599; ISBN: 0-89573-754-X.
189. MASON, JONATHAN S. 1993. Experiences with Conformationally Flexible 3D Databases. In: Wermuth, Camille-Georges, ed. Trends in QSAR and Molecular Modelling 92: Proceedings of the 9th European Symposium on Structure-Activity Relationships: QSAR and Molecular Modelling; 1992 September 7-11; Strasbourg, France. Leiden, The Netherlands: ESCOM; 1993. 252-255. ISBN: 90-72199-13-8.
190. MASON, JONATHAN S. 1995. Experiences with Searching for Molecular Similarity in Conformationally Flexible 3D Databases. In: Dean, Philip Michael, ed. Molecular Similarity in Drug Design. Glasgow, UK: Blackie; 1995. 138-162. ISBN: 0-7514-0221-4; LC: 94-78528.
191. MCGREGOR, MALCOLM J.; PALLAI, PETER V. 1997. Clustering of Large Databases of Compounds: Using the MDL "Keys" as Structural Descriptors. Journal of Chemical Information and Computer Sciences. 1997; 37(3): 443-448. ISSN: 0095-2338; CODEN: JCISD8.
192. MEZEY, PAUL G. 1992. Shape-Similarity Measures for Molecular Bodies: A Three-Dimensional Topological Approach to Quantitative Shape-Activity Relations. Journal of Chemical Information and Computer Sciences. 1992; 32(6): 650-656, ISSN: 0095-2338; CODEN: JCISD8.
193. MILLER, MICHAEL D.; KEARSLEY, SIMON K.; UNDERWOOD, DENNIS J.; SHERIDAN, ROBERT P. 1994. FLOG: A System to Select Quasi-Flexible Ligands Complementary to a Receptor of Known Three-Dimensional Structure. Journal of Computer-Aided Molecular Design. 1994; 8(2): 153-174. ISSN: 0920-654X; CODEN: JCADEQ.
194. MILLS, JOHN E.J.; DEAN, PHILIP MICHAEL 1996. Three-Dimensional Hydrogen-Bond Geometry and Probability Information from a Crystal Survey. Journal of Computer-Aided Molecular Design. 1996; 10(6): 607-622. ISSN: 0920-654X; CODEN: JCADEQ.
195. MILNE, GEORGE W.A. 1993. 1992 ACS Symposium on Modern Methods of Substructure Searching. Journal of Chemical Information and Computer Sciences. 1993; 33(4): 531. ISSN: 0095-2338; CODEN: JCISD8.
196. MITCHELL, ELEANOR M. 1988. Protein Secondary and Tertiary Structure Searching in Files of 3-D Atomic Coordinates Taken from the Protein Data Bank. Sheffield, England: University of Sheffield; 1988. 374p. (Ph.D. dissertation). Available from: British Library Document Supply Centre, thesis no. 6597.
197. MITCHELL, ELEANOR M.; ALLEN, FRANK H.; MITCHELL, GARY F.; ROWLAND, ROBYN SCOTT. 1993. An Integrated Approach to 2-D and 3-D Similarity Searching for the Cambridge Structural Database (CSD). In: Warr, Wendy A., ed. Chemical Structures 2: The International Language of Chemistry: Proceedings of the 2nd International Conference; 1990 June 3-7; Noordwijkerhout, The Netherlands. Berlin, Germany: Springer-Verlag; 1993. 359-376. ISBN: 3-540-56369-5; LC: 92-45010.
198. MITCHELL, ELEANOR M.; ARTYMIUK, PETER J.; RICE, DAVID W.; WILLETT, PETER. 1990. Use of Techniques Derived from Graph Theory to Compare Secondary Structure Motifs in Proteins. Journal of Molecular Biology. 1990; 212(1): 151-166. ISSN: 0022-2836; CODEN: JMOBAK.
199. MITCHELL, TIM; EDGE, COLIN; HIRD, NICK. 1995. Towards Defining Molecular Diversity: An Approach Based on Comparison to Standard Entities (Computational Aspects of Chemical Libraries: Abstracts of the Molecular Graphics and Modelling Society Conference; 1995 April 10-12; University of Leeds, UK). Chemical Design Automation News. 1995; 10(4): 40. ISSN: 0886-6716; CODEN: CDANEK.
200. MOOCK, THOMAS E.; HENRY, DOUGLAS R.; OZKABAK, ALI G.; ALAMGIR, MITA. 1994. Conformational Searching in ISIS/3D Databases. Journal of Chemical Information and Computer Sciences. 1994; 34(1): 184-189. ISSN: 0095-2338; CODEN: JCISD8.
201. MOREAU, GILLES; TURPIN, CORINNE. 1996. Use of Similarity Analysis to Reduce Large Molecular Libraries to Smaller Sets of Representative Molecules. Analusis. 1996; 24(1): M17-M21. ISSN: 0365-4877; CODEN: ANLSCY.
202. MURRALL, NICHOLAS W.; DAVIES, EDWIN KEITH. 1990. Conformational Freedom in 3-D Databases. 1. Techniques. Journal of Chemical Information and Computer Sciences. 1990; 30(3): 312-316. ISSN: 0095-2338; CODEN: JCISD8.
203. NAGY, ZOLTAN M.; KOZICS, S.; VESZPREMI, T.; BRUCK, P. 1988. Substructure Search on Very Large Files Using Tree-Structured Databases. In: Warr, Wendy A., ed. Chemical Structures: The International Language of Chemistry: Proceedings of a Conference; 1987 May 31-June 4; Noordwijkerhout, The Netherlands. Berlin, Germany: Springer-Verlag; 1988. 127-130. ISBN: 0-387-50143-6; LC: 88-28595.
204. NAKAYAMA, TAKASHI. 1994. Semantic Dictionary for Substructure Matching of Chemical Structures with General Descriptors. Journal of Chemical Information and Computer Sciences. 1994; 34(4): 845-853. ISSN: 0095-2338; CODEN: JCISD8.
205. NICKLAUS, MARC C.; MILNE, GEORGE W.A.; ZAHAREVITZ, DANIEL W. 1993. Chem-X and CAMBRIDGE: Comparison of Computer Generated Chemical Structures with X-ray Crystallographic Data. Journal of Chemical Information and Computer Sciences. 1993; 33(4): 639-646. ISSN: 0095-2338; CODEN: JCISD8.
206. NILAKANTAN, RAMASWAMY; BAUMAN, NORMAN; HARAKI, KEVIN S.; VENKATARAGHAVAN, RENGACHARI. 1990. A Ring-Based Chemical Structural Query System: Use of a Novel Ring-Complexity Heuristic. Journal of Chemical Information and Computer Sciences. 1990; 30(1): 65-68. ISSN: 0095-2338; CODEN: JCISD8.
207. NILAKANTAN, RAMASWAMY; BAUMAN, NORMAN; VENKATARAGHAVAN, RENGACHARI. 1993. New Method for Rapid Characterization of Molecular Shapes: Applications in Drug Design. Journal of Chemical Information and Computer Sciences. 1993; 33(1): 79-85. ISSN: 0095-2338; CODEN: JCISD8.
208. NOURSE, JAMES G.; HOUNSHELL, W. DOUGLAS; LELAND, BURTON A.; GUSHURST, ALAN J.; RAICH, DAVID G. 1993. Computer Representation and Searching of Chemical Substances. In: Warr, Wendy A., ed. Chemical Structures 2: The International Language of Chemistry: Proceedings of the 2nd International Conference; 1990 June 3-7; Noordwijkerhout, The Netherlands. Berlin, Germany: Springer-Verlag; 1993. 221-233. ISBN: 3-540-56369-5; LC: 92-45010.
209. NOVIC, MARJANA; CERAR, MARJETA; ZUPAN, JURE. 1996. Application of a New Structure Code to Modeling with Artificial Neural Network. In: Abstracts of Papers, 211th American Chemical Society National Meeting; 1996 March 24-28; New Orleans, LA. Washington, DC: American Chemical Society; 1996. CINF-35. ISSN: 0065-7727; ISBN: 0-8412-3397-7.
210. OKADA, TAKASHI; WIPKE, W. TODD. 1989. CLUSMOL: A System for the Conceptual Clustering of Molecules, Tetrahedron Computer Methodology. 1989; 2(4): 249-264. ISSN: 0898-5529; CODEN: TCMTE6.
211. OLSEN, KAI A.; KORFHAGE, ROBERT R.; SOCHATS, KENNETH M.; SPRING, MICHAEL B.; WILLIAMS, JAMES G. 1993. Visualization of a Document Collection: The VIBE System. Information Processing & Management. 1993; 29(1): 69-81. ISSN: 0306-4573; CODEN: IPMADK.
212. PARIS, C. GREGORY. 1994. 3D DB QC - Quality Control for Structures in 3D Databases: Deriving a Comprehensive Query Test Suite. In: Abstracts of Papers, 207th American Chemical Society National Meeting; 1994 March 13-17; San Diego, CA. Washington, DC: American Chemical Society; 1994. CINF-26. ISSN: 0065-7727; ISBN: 0-8412-2774-8.
213. PATTERSON, DAVID E.; CRAMER, RICHARD D., III; FERGUSON, ALLAN M.; CLARK, ROBERT D.; WEINBERGER, LAURENCE E. 1996. Neighborhood Behavior: A Useful Concept for Validation of "Molecular Diversity" Descriptors. Journal of Medicinal Chemistry. 1996; 39(16): 3049-3059. ISSN: 0022-2623; CODEN: JMCMAR.
214. PEARLMAN, ROBERT S. 1993. 3D Molecular Structures: Generation and Use in 3D Searching. In: Kubinyi, Hugo, ed. 3D QSAR in Drug Design: Theory, Methods and Applications. Leiden, The Netherlands: ESCOM; 1993. 41-79. ISBN: 90-72199-14-6.
215. PEARLMAN, ROBERT S. 1994. A Proper Assessment of Molecular Structures in Databases Used for 3D Searching. In: Abstracts of Papers, 207th American Chemical Society National Meeting; 1994 March 13-17; San Diego, CA. Washington, DC: American Chemical Society; 1994. CINF-35. ISSN: 0065-7727; ISBN: 0-8412-2774-8.
216. PEARLMAN, ROBERT S. 1996. Novel Software Tools for Addressing Chemical Diversity. Network Science. 1996; 2(6/7). ISSN: 1092-7360; CODEN: NESCF2. Available WWW: http://www.awod.com/netsci/Science/ Combichem/feature08.html.
217. PEPPERRELL, CATHERINE A. 1994. Three-Dimensional Chemical Similarity Searching. Taunton, Somerset, England: Research Studies Press Ltd.; 1994. 304p. ISBN: 0-86380-145-5.
218. PEPPERRELL, CATHERINE A.; TAYLOR, ROBIN; WILLETT, PETER. 1990. Implementation and Use of an Atom-Mapping Procedure for Similarity Searching in Databases of 3D Chemical Structures. Tetrahedron Computer Methodology. 1990; 3(6C): 575-593. (Delayed publication in 1992). ISSN: 0898-5529; CODEN: TCMTE6.
219. PERRY, NICHOLAS C.; VAN GEERESTEIN, VINCENT J. 1992. Database Searching on the Basis of Three-Dimensional Molecular Similarity Using the SPERM Program. Journal of Chemical Information and Computer Sciences. 1992; 32(6): 607-616. ISSN: 0095-2338; CODEN: JCISD8.
220. PETITJEAN, MICHEL. 1992. Applications of the Radius-Diameter Diagram to the Classification of Topological and Geometrical Shapes of Chemical Compounds. Journal of Chemical Information and Computer Sciences. 1992; 32(4): 331-337. ISSN: 0095-2338; CODEN: JCISD8.
221. PETITJEAN, MICHEL. 1995. Comment on "The Extent of the Relationship between the Graph-Theoretical and the Geometric Shape Coefficients of Chemical Compounds." Journal of Chemical Information and Computer Sciences. 1995; 35(6): 1081. ISSN: 0095-2338; CODEN: JCISD8.
222. PETTIS, KARL W.; BAILEY, THOMAS A.; JAIN, ANIL K.; DUBES, RICHARD C. 1979. An Intrinsic Dimensionality Estimator from Near-Neighbor Information. IEEE Transactions on Pattern Analysis and Machine Intelligence. 1979; PAMI-1(1): 25-37. ISSN: 0162-8828; CODEN: ITPIDJ.
223. PICKETT, STEPHEN D.; MASON, JONATHAN S.; MCLAY, IAIN M. 1996. Diversity Profiling and Design Using 3D Pharmacophores: Pharmacophore-Derived Queries (PDQ). Journal of Chemical Information and Computer Sciences. 1996; 36(6): 1214-1223. ISSN: 0095-2338; CODEN: JCISD8.
224. PIRAUD, B.; BANDOUX, G.; DURANT, F. 1995. The Cambridge Structural Database (CSD), a Tool to Study Bioisoterism. In: Sanz, Ferran; Giraldo, Jesus; Manaut, Francesc, eds. QSAR and Molecular Modelling: Concepts, Computational Tools and Biological Applications: Proceedings of the 10th European Symposium on Structure-Activity Relationships, QSAR and Molecular Modelling; 1994 September 4-9; Barcelona, Spain. Barcelona, Spain: J. R. Prous Science Publishers; 1995. 262-266. ISBN: 84-8124-079-6.
225. POIRRETTE, ANDREW R.; WILLETT, PETER; ALLEN, FRANK H. 1991. Pharmacophoric Pattern Matching in Files of Three-Dimensional Chemical Structures: Characterization and Use of Generalized Valence Angle Screens. Journal of Molecular Graphics. 1991; 9(4): 203-217. ISSN: 0263-7855; CODEN: JMGRDV.
226. POIRRETTE, ANDREW R.; WILLETT, PETER; ALLEN, FRANK H. 1993. Pharmacophoric Pattern Matching in Files of Three-Dimensional Chemical Structures: Characterization and Use of Generalized Torsion Angle Screens. Journal of Molecular Graphics. 1993; 11(1): 2-14, ISSN: 0263-7855; CODEN: JMGRDV.
227. POLTON, DONALD J. 1993. A Nonunique Path Connectivity Matrix. Journal of Chemical Information and Computer Sciences. 1993; 33(1): 95-101. ISSN: 0095-2338; CODEN: JCISD8.
228. QIAN, CHENG; FISANICK, WILLIAM; HARTZLER, DALE E.; CHAPMAN, STEVEN W. 1990. Enhanced Algorithm for Finding the Smallest Set of Smallest Rings. Journal of Chemical Information and Computer Sciences. 1990; 30(2): 105-110. ISSN: 0095-2338; CODEN: JCISD8.
229. RANDIC, MILAN. 1988. Ring ID Numbers. Journal of Chemical Information and Computer Sciences. 1988; 28(3): 142-147. ISSN: 0095-2338; CODEN: JCISD8.
230. RICKETTS, ELEANOR M.; BRADSHAW, JOHN; HANN, MIKE; HAYES, FIONA; TANNA, NELL; RICKETTS, DAVID M. 1993. Comparison of Conformations of Small Molecule Structures from the Protein Data Bank with Those Generated by Concord, Cobra, ChemDBS-3D, and Converter and Those Extracted from the Cambridge Structural Database. Journal of Chemical Information and Computer Sciences. 1993; 33(6): 905-925. ISSN: 0095-2338; CODEN: JCISD8.
231. ROHBECK, H.-G. 1991. Representation of Structure Description Arranged Linearly. In: Gmehling, Jürgen, ed. Software Development in Chemistry 5: Proceedings of the 5th Workshop "Computers in Chemistry"; 1990 November 21-23; Oldenburg, Germany. Berlin, Germany: Springer-Verlag; 1991. 49-58. ISBN: 3-540-53532-2; LC: 91-18942.
232. ROSE, JOHN ROYCE; GASTEIGER, JOHANN. 1994. HORACE: An Automatic System for the Hierarchical Classification of Chemical Reactions. Journal of Chemical Information and Computer Sciences. 1994; 34(1): 74-90. ISSN: 0095-2338; CODEN: JCISD8.
233. ROSE, VALERIE S.; RAHR, ELIZABETH; HUDSON, BRIAN D. 1994. The Use of Procrustes Analysis to Compare Different Property Sets for the Characterization of a Diverse Set of Compounds. Quantitative Structure-Activity Relationships. 1994; 13(2): 152-158. ISSN: 0931-8771; CODEN: QSARDI.
234. RUSH, JAMES E. 1978. Handling Chemical Structure Information. In: Williams, Martha E., ed. Annual Review of Information Science and Technology: Volume 13. White Plains, NY: Knowledge Industry Publications, Inc. for the American Society for Information Science; 1978. 209-262. ISSN: 0066-4200; ISBN: 0-914236-21-0; CODEN: ARISBC.
235. SADOWSKI, JENS; GASTEIGER, JOHANN. 1993. From Atoms and Bonds to Three-Dimensional Atomic Coordinates: Automatic Model Builders. Chemical Reviews. 1993; 93(7): 2567-2581. ISSN: 0009-2665; CODEN: CHREAY.
236. SADOWSKI, JENS; GASTEIGER, JOHANN; KLEBE, GERHARD. 1994. Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures. Journal of Chemical Information and Computer Sciences. 1994; 34(4): 1000-1008. ISSN: 0095-2338; CODEN: JCISD8.
237. SADOWSKI, JENS; WAGENER, MARKUS; GASTEIGER, JOHANN. 1995. Assessing Similarity and Diversity of Combinatorial Libraries by Spatial Autocorrelation Functions and Neural Networks. Angewandte Chemie, International Edition in English. 1995; 34(23/24): 2674-2677, ISSN: 0570-0833; CODEN: ACIEAY.
238. SALTON, GERARD. 1989. Automatic Text Processing: The Transformation, Analysis, and Retrieval of Information by Computer. Reading, MA: Addison-Wesley; 1989. 530p. ISBN: 0-201-12227-8; LC: 88-467.
239. SALTON, GERARD; BUCKLEY, CHRIS; SMITH, MARIA. 1990. On the Application of Syntactic Methodologies in Automatic Text Analysis. Information Processing & Management. 1990; 26(1): 73-92. ISSN: 0306-4573; CODEN: IPMADK.
240. SANTORA, NORMAN J. 1990. Support of Industry Information Needs. In: Heller, Stephen R., ed. The Beilstein Online Database: Implementation, Content, and Retrieval. Washington, DC: American Chemical Society; 1990. 80-87. (ACS Symposium Series, 486). ISSN: 0097-6156; ISBN: 0-8412-1862-5; LC: 90-4194.
241. SANTORA, NORMAN J. 1996. The Lawson Number Range Pharmacophore Search: An Emulation of Molecular Modeling. In: Abstracts of Papers, 211th American Chemical Society National Meeting; 1996 March 24-28; New Orleans, LA. Washington, DC: American Chemical Society; 1996. CINF-25. ISSN: 0065-7727; ISBN: 0-8412-3397-7.
242. SCHUUR, JAN H.; SELZER, PAUL; GASTEIGER, JOHANN. 1996. The Coding of the Three Dimensional Structure of Molecules by Molecular Transforms and Its Application to Structure-Spectra Correlations and Studies of Biological Activity. Journal of Chemical Information and Computer Sciences. 1996; 36(2): 334-344. ISSN: 0095-2338; CODEN: JCISD8.
243. SEIDL, THOMAS; KRIEGEL, HANS-PETER, 1995. Solvent Accessible Surface Representation in a Database System for Protein Docking. In: Rawlings, Christopher J.; Clark, Dominic; Altman, Russ; Hunter, Lawrence; Lengauer, Thomas; Wodak, Shoshana, eds. ISMB-95: Proceedings of the 3rd International Conference on Intelligent Systems for Molecular Biology; 1995 July 16-19; Cambridge, England. Menlo Park, CA: AAAI Press; 1995. 350-358. (Sponsored by American Association for Artificial Intelligence [AAAI]). ISBN: 0-929280-83-0.
244. SHEMETULSKIS, NORAH E.; DUNBAR, JAMES B., JR.; DUNBAR, BONNIE W.; MORELAND, DAVID W.; HUMBLET, CHRISTINE C. 1995. Enhancing the Diversity of a Corporate Database Using Chemical Database Clustering and Analysis. Journal of Computer-Aided Molecular Design. 1995; 9(5): 407-416. ISSN: 0920-654X; CODEN: JCADEQ.
245. SHEMETULSKIS, NORAH E.; WEININGER, DAVID; BLANKLEY, C. JOHN; YANG, J.J.; HUMBLET, CHRISTINE C. 1996. Stigmata: An Algorithm to Determine Structural Commonalities in Diverse Datasets. Journal of Chemical Information and Computer Sciences. 1996; 36(4): 862-871. ISSN: 0095-2338; CODEN: JCISD8.
246. SHENKIN, PETER S.; YARMUSH, DAVID L.; FINE, RICHARD M.; WANG, HUAJUN; LEVINTHAL, CYRUS. 1987. Predicting Antibody Hypervariable Loop Conformation. I. Ensembles of Random Conformations for Ringlike Structures. Biopolymers. 1987; 26(12): 2053-2085. ISSN: 0006-3525; CODEN: BIPMAA.
247. SHERIDAN, ROBERT P.; MILLER, MICHAEL D.; UNDERWOOD, DENNIS J.; KEARSLEY, SIMON K. 1996. Chemical Similarity Using Geometric Atom Pair Descriptors. Journal of Chemical Information and Computer Sciences. 1996; 36(1): 128-136. ISSN: 0095-2338; CODEN: JCISD8.
248. SHERIDAN, ROBERT P.; NILAKANTAN, RAMASWAMY; RUSINKO, ANDREW, III; BAUMAN, NORMAN; HARAKI, KEVIN S.; VENKATARAGHAVAN, RENGACHARI. 1989a. 3DSEARCH: A System for Three-Dimensional Substructure Searching. Journal of Chemical Information and Computer Sciences. 1989; 29(4): 255-260. ISSN: 0095-2338; CODEN: JCISD8.
249. SHERIDAN, ROBERT P.; RUSINKO, ANDREW, III; NILAKANTAN, RAMASWAMY; VENKATARAGHAVAN, RENGACHARI. 1989b. Searching for Pharmacophores in Large Coordinate Data Bases and Its Use in Drug Design. Proceedings of the National Academy of Sciences of the United States of America. 1989; 86(20): 8165-8169. ISSN: 0027-8424; CODEN: PNASA6.
250. SHOICHET, BRIAN K.; BODIAN, DALE L.; KUNTZ, IRWIN D. 1992. Molecular Docking Using Shape Descriptors. Journal of Computational Chemistry. 1992; 13(3): 380-397. ISSN: 0192-8651; CODEN: JCCHDD.
251. SIANI, MICHAEL A.; WEININGER, DAVID; BLANEY, JEFFREY M. 1994. CHUCKLES: A Method for Representing and Searching Peptide and Peptoid Sequences on Both Monomer and Atomic Levels. Journal of Chemical Information and Computer Sciences. 1994; 34(3): 588-593, ISSN: 0095-2338; CODEN: JCISD8.
252. SIANI, MICHAEL A.; WEININGER, DAVID; JAMES, CRAIG A.; BLANEY, JEFFREY M. 1995. CHORTLES: A Method for Representing Oligomeric and Template-Based Mixtures. Journal of Chemical Information and Computer Sciences. 1995; 35(6): 1026-1033. ISSN: 0095-2338; CODEN: JCISD8.
253. SILBERSCHATZ, AVI; TUZHILIN, ALEXANDER. 1996. What Makes Patterns Interesting in Knowledge Discovery Systems. IEEE Transactions on Knowledge and Data Engineering. 1996; 8(6): 970-974. ISSN: 1041-4347; CODEN: ITKEEH.
254. SINCLAIR, JOHN M. 1991. Corpus, Concordance, Collocation. Oxford, England: Oxford University Press; 1991. 170p. ISBN: 0-19-437144-1.
255. SMELLIE, ANDREW S.; KAHN, SCOTT D.; TEIG, STEVEN L. 1995a. Analysis of Conformational Coverage. 1. Validation and Estimation of Coverage. Journal of Chemical Information and Computer Sciences. 1995; 35(2): 285-294. ISSN: 0095-2338; CODEN: JCISD8.
256. SMELLIE, ANDREW S.; KAHN, SCOTT D.; TEIG, STEVEN L. 1995b. Analysis of ConformationaI Coverage. 2. Applications of Conformational Models. Journal of Chemical Information and Computer Sciences. 1995; 35(2): 295-304. ISSN: 0095-2338; CODEN: JCISD8.
257. SMELLIE, ANDREW S.; TEIG, STEVEN L.; TOWBIN, PETER. 1995c. Poling: Promoting Conformational Variation. Journal of Computational Chemistry. 1995; 16(2): 171-187. ISSN: 0192-8651; CODEN: JCCHDD.
258. SOLTZBERG, LEONARD J.; WILKINS, CHARLES L. 1977. Molecular Transforms: A Potential Tool for Structure-Activity Studies. Journal of the American Chemical Society. 1977; 99(2): 439-443. ISSN: 0002-7863; CODEN: JACSAT.
259. SPRAGUE, PETER W. 1992. Catalyst: A Computer Aided Drug Design System Specifically Designed for Medicinal Chemists. In: Collier, Harry R., ed. Recent Advances in Chemical Information: Proceedings of the Montreux 1991 International Chemical Information Conference; 1991 September 23-25; Annecy, France. Cambridge, England: The Royal Society of Chemistry; 1992. 107-111. ISSN: 0260-6291; ISBN: 0-85186-496-1.
260. SPRAGUE, PETER W. 1995. Automated Chemical Hypothesis Generation and Database Searching with Catalyst. Perspectives in Drug Discovery and Design. 1995; 3 (De Novo Design): 1-20. ISSN: 0928-2866; CODEN: PDDDEC.
261. STEINER, THOMAS; SAENGER, WOLFRAM. 1993. Role of C-H...O Hydrogen Bonds in the Coordination of Water Molecules. Analysis of Neutron Diffraction Data. Journal of the American Chemical Society. 1993; 115(11): 4540-4547. ISSN: 0002-7863; CODEN: JACSAT.
262. STROKOV, IGOR. 1995. A Compact Code for Chemical Structure Storage and Retrieval. Journal of Chemical Information and Computer Sciences. 1995; 35(6): 939-944. ISSN: 0095-2338; CODEN: JCISD8.
263. TATE, F.A. 1967. Handling Chemical Compounds in Information Systems. In: Cuadra, Carlos A., ed. Annual Review of Information Science and Technology: Volume 2. New York, NY: Interscience Publishers; 1967. ISSN: 0066-4200; LC: 66-25096; CODEN: ARISBC.
264. TAYLOR, ROBIN. 1995. Simulation Analysis of Experimental Design Strategies for Screening Random Compounds as Potential New Drugs and Agrochemicals. Journal of Chemical Information and Computer Sciences. 1995; 35(1): 59-67. ISSN: 0095-2338; CODEN: JCISD8.
265. TAYLOR, ROBIN; ALLEN, FRANK H. 1994. Statistical and Numerical Methods of Data Analysis. In: Bürgi, Hans-Beat; Dunitz, Jack D., eds. Structure Correlation. Weinheim, Germany: VCH; 1994. 111-161. ISBN: 3-527-29042-7,1-560-81752-6; LC: 95-75407.
266. TAYLOR, ROBIN; KENNARD, OLGA. 1984. Hydrogen-Bond Geometry in Organic Crystals. Accounts of Chemical Research. 1984; 17: 320-326. ISSN: 0001-4842; CODEN: ACHRE4.
267. THORNER, DAVID A.; WILD, DAVID J.; WILLETT, PETER; WRIGHT, P. MATTHEW. 1996. Similarity Searching in Files of Three-Dimensional Chemical Structures: Flexible Field-Based Searching of Molecular Electrostatic Potentials. Journal of Chemical Information and Computer Sciences. 1996; 36(4): 900-908. ISSN: 0095-2338; CODEN: JCISD8.
268. TONNELIER, CHRISTIAN A.G.; FOX, J.; JUDSON, PHILIP N.; KRAUSE, P.J.; PAPPAS, N.; PATEL, M. 1997. Representation of Chemical Structures in Knowledge-Based Systems: The StAR System. Journal of Chemical Information and Computer Sciences. 1997; 37(1): 117-123. ISSN: 0095-2338; CODEN: JCISD8.
269. TRINAJSTIĆ, NENAD; NIKOLIĆ, SONJA; KNOP, JAN V.; MÜLLER, WOLFGANG R.; SZYMANSKI, KLAUS, eds. 1991. Computational Chemical Graph Theory: Characterization, Enumeration and Generation of Chemical Structures by Computer Methods. New York, NY: Ellis Horwood; 1991. 278p. ISBN: 0-13-151739-2; LC: 91-20097.
270. TRIPOS ASSOCIATES INCORPORATED. 1992. PROTEP User's Manual. St. Louis, MO: Tripos Associates, Inc.; 1992. 76p. Available from: Tripos Associates, Inc., 1699 South Hanley Road, Suite 1303, St. Louis, MO 63144.
271. TURNER, DAVID B.; TYRRELL, SIMON M.; WILLETT, PETER. 1997. Rapid Quantification of Molecular Diversity for Selective Database Acquisition. Journal of Chemical Information and Computer Sciences. 1997; 37(1): 18-22. ISSN: 0095-2338; CODEN: JCISD8.
272. TURNER, DAVID B.; WILLETT, PETER; FERGUSON, ALLAN M.; HERITAGE, TREVOR W. 1995. Similarity Searching in Files of Three-Dimensional Structures: Evaluation of Similarity Coefficients and Standardization Methods for Field-Based Similarity Searching. SAR and QSAR in Environmental Research. 1995; 3(2): 101-130. ISSN: 1062-936X; CODEN: SQERED.
273. UGI, IVAR; BAUER, JOHANNES; BLOMBERGER, CAROLA; BRANDT, JOSEF; DIETZ, ANDREAS; FONTAIN, ERIC; GRUBER, BERNHARD; VON SCHOLLEY-PFAB, ANNETTE; SENFF, ANTJE; STEIN, NATALIE. 1994. Models, Concepts, Theories, and Formal Languages in Chemistry and Their Use as a Basis for Computer Assistance in Chemistry. Journal of Chemical Information and Computer Sciences. 1994; 34(1): 3-16. ISSN: 0095-2338; CODEN: JCISD8.
274. ULLMANN, J.R. 1976. An Algorithm for Subgraph Isomorphism. Journal of the Association for Computing Machinery. 1976; 23(1): 31-42. ISSN: 0004-5411; CODEN: JACOAH.
275. VAN DRIE, JOHN H. 1996. An Inequality for 3D Database Searching and Its Use in Evaluating the Treatment of Conformational Flexibility. Journal of Computer-Aided Molecular Design. 1996; 10(6): 623-630. ISSN: 0920-654X; CODEN: JCADEQ.
276. VAN DRIE, JOHN H. 1997. "Shrink-Wrap" Surfaces: A New Method for Incorporating Shape into Pharmacophoric 3D Database Searching. Journal of Chemical Information and Computer Sciences. 1997; 37(1): 38-42. ISSN: 0095-2338; CODEN: JCISD8.
277. VAN DRIE, JOHN H.; WEININGER, DAVID; MARTIN, YVONNE CONNOLLY. 1989. ALADDIN: An Integrated Tool for Computer-Assisted Molecular Design and Pharmacophore Recognition from Geometric, Steric, and Substructure Searching of Three-Dimensional Molecular Structures. Journal of Computer-Aided Molecular Design. 1989; 3(3): 225-251. ISSN: 0920-654X; CODEN: JCADEQ.
278. VAN GEERESTEIN, VINCENT J.; PERRY, NICHOLAS C.; GROOTENHUIS, PETER D.J.; HAASNOOT, CORNELIS A.G. 1990. 3D Database Searching on the Basis of Ligand Shape Using the SPERM Prototype Method. Tetrahedron Computer Methodology. 1990; 3(6C): 595-613. (Delayed publication in 1992). ISSN: 0898-5529; CODEN: TCMTE6.
279. VAN GEERESTEIN, VINCENT J.; VERWER, P. 1996. Quality Assessment of Built 3D Structures in Context of Flexible Searching. In: Abstracts of Papers, 211th American Chemical Society National Meeting; 1996 March 24-28; New Orleans, LA. Washington, DC: American Chemical Society; 1996. CINF-38. ISSN: 0065-7727; ISBN: 0-8412-3397-7.
280. VLADUTZ, GEORGE; GOULD, SCOTT R. 1988. Joint Compound/Reaction Storage and Retrieval and Possibilities of a Hyperstructure-Based Solution. In: Warr, Wendy A., ed. Chemical Structures: The International Language of Chemistry: Proceedings of a Conference; 1987 May 31-June 4; Noordwijkerhout, The Netherlands. Berlin, Germany: Springer-Verlag; 1988. 371-384. ISBN: 0-387-50143-6; LC: 88-28595.
281. WARR, WENDY A. 1997. Combinatorial Chemistry and Molecular Diversity: An Overview. Journal of Chemical Information and Computer Sciences. 1997; 37(1): 134-140. ISSN: 0095-2338; CODEN: JCISD8.
282. WEBER, JACQUES; MORGANTINI, PIERRE-YVES; FLÜKIGER, PETER; GOURSOT, ANNICK. 1991. Recent Developments in Molecular Graphics: Visualization of Chemical Structures and Properties. The Visual Computer. 1991; 7(2-3): 158-169. ISSN: 0178-2789; CODEN: VICOE5.
283. WEININGER, DAVID. 1988. SMILES, a Chemical Language and Information System. 1. Introduction to Methodology and Encoding Rules. Journal of Chemical Information and Computer Sciences. 1988; 28(1): 31-36. ISSN: 0095-2338; CODEN: JCISD8.
284. WEININGER, DAVID. 1995. A Note on the Sense and Nonsense of Searching 3-D Databases for Pharmaceutical Leads. Network Science. 1995; 1(3). ISSN: 1092-7360; CODEN: NESCF2. Available WWW: http:// www.awod.com/netsci/Science/Cheminform/feature04.html.
285. WEINSTEIN, JOHN N.; MYERS, TIMOTHY G.; O'CONNOR, PATRICK M.; FRIEND, STEPHEN H.; FORNACE, ALBERT J., JR.; KOHN, KURT W.; FOJO, TITO; BATES, SUSAN E.; RUBINSTEIN, LAWRENCE V.; ANDERSON, N. LEIGH; BUOLAMWINI, JOHN K.; VAN OSDOL, WILLIAM W.; MONKS, ANNE P.; SCUDIERO, DOMINIC A.; SAUSVILLE, EDWARD A.; ZAHAREVITZ, DANIEL W.; BUNOW, BARRY; VISWANADHAN, VELLARKAD N.; JOHNSON, GEORGE S.; WITTES, ROBERT E.; PAULL, KENNETH D. 1997. An Information-Intensive Approach to the Molecular Pharmacology of Cancer. Science. 1997; 275(5298): 343-349. ISSN: 0036-8075; CODEN: SCIEAS.
286. WENTANG, CHENG; YING, ZHANG; FEIBAI, YU. 1993. New Computer Representation for Chemical Structures: Two-Level Compact Connectivity Tables. Journal of Chemical Information and Computer Sciences. 1993; 33(4): 604-608. ISSN: 0095-2338; CODEN: JCISD8.
287. WHALEY, ROBERT; HODES, LOUIS. 1991. Clustering a Large Number of Compounds. 2. Using the Connection Machine. Journal of Chemical Information and Computer Sciences. 1991; 31(2): 345-347. ISSN: 0095-2338; CODEN: JCISD8.
288. WILD, DAVID J.; WILLETT, PETER. 1996. Similarity Searching in Files of Three-Dimensional Chemical Structures. Alignment of Molecular Electrostatic Potential Fields with a Genetic Algorithm. Journal of Chemical Information and Computer Sciences. 1996; 36(2): 159-167. ISSN: 0095-2338; CODEN: JCISD8.
289. WILLETT, PETER. 1985. Clustering Tendency in Chemical Classifications. Journal of Chemical Information and Computer Sciences. 1985; 25(2): 78-80. ISSN: 0095-2338; CODEN: JCISD8.
290. WILLETT, PETER. 1987. Similarity and Clustering in Chemical Information Systems. Letchworth, Hertfordshire, England: Research Studies Press Ltd.; 1987. 254p. ISBN: 0-86380-050-5.
291. WILLETT, PETER. 1991. Three-Dimensional Chemical Structure Handling. Taunton, Somerset, England: Research Studies Press Ltd.; 1991. 241p. ISBN: 0-86380-121-8.
292. WILLETT, PETER. 1992. A Review of Three-Dimensional Chemical Structure Retrieval Systems. Journal of Chemometrics. 1992; 6(6): 289-305. ISSN: 0886-9383; CODEN: JOCHEU.
293. WILLETT, PETER. 1995a. Searching for Pharmacophoric Patterns in Databases of Three-Dimensional Chemical Structures. Journal of Molecular Recognition. 1995; 8(5): 290-303. ISSN: 0952-3499; CODEN: JMORE4.
294. WILLETT, PETER. 1995b. Similarity-Searching and Clustering Algorithms for Processing Databases of Two-Dimensional and Three-Dimensional Chemical Structures. In: Dean, Philip Michael, ed. Molecular Similarity in Drug Design. Glasgow, UK: Blackie; 1995. 110-137. ISBN: 0-7514-0221-4; LC: 94-78528.
295. WILLETT, PETER. 1997. Computational Tools to Analyze Molecular Diversity, In: DeWitt, Sheila Hobbs; Czarnik, Anthony W., eds. Combinatorial Chemistry: A Short Course. Washington, DC: American Chemical Society; 1997. (in press).
296. WILLIAMS, JAMES G.; SOCHATS, KENNETH M.; MORSE, EMILE. 1995. Visualization. In: Williams, Martha E., ed. Annual Review of Information Science and Technology: Volume 30. Medford, NJ: Information Today, Inc. for the American Society for Information Science; 1995. 161-207. ISSN: 0066-4200; ISBN: 1-57387-019-6; CODEN: ARISBC.
297. WILSON, TERENCE D. 1993. Chemical Searching on an Array Processor. Taunton, Somerset, England: Research Studies Press Ltd.; 1993. 197p. ISBN: 0-86380-128-5; LC: 92-19978.
298. WIPKE, W. TODD; DYOTT, THOMAS M. 1974. Stereochemically Unique Naming Algorithm. Journal of the American Chemical Society. 1974; 96(15): 4834-4842. ISSN: 0002-7863; CODEN: JACSAT.
299. WISE, J.A.; THOMAS, J.J.; PENNOCK, K.; LANTRIP, D.; POTTIER, M.; SCHUR, A.; CROW, V. 1995. Visualizing the Non-Visual: Spatial Analysis and Interaction with Information from Text Documents. In: Gershon, Nahum; Eick, Steve, eds. Proceedings of the Information Visualization Conference; 1995 October 30-31; Atlanta, GA. Los Alamitos, CA: IEEE Computer Society Press; 1995. 51-58, 140. ISBN: 0-8186-7201-3; LC: 95-80288; IEEE catalog no. 95TB100000.
300. ZAHAREVTTZ, DANIEL W.; YAN, XINJIAN; WANG, SHAOMENG; MILNE, GEORGE W.A-1995. An Update to the NCI Drug Information System 3D Database. In: Bachrach, Steven M.; Hase, William; Boyd, Donald B.; Rzepa, Henry S.; Gray, Stephen K., eds. Proceedings of the 1st Electronic Computational Chemistry Conference; 1994 November 7-December 2; CD-ROM Version. Larvdover, MD: ARInternet Corp.; 1995. 33p. (ARInternet order no. CD 101). Available from: ARInternet Corp., 8201 Corporate Drive Suite 1100, Landover, MD 20785.
301. ZHENG, QIANG; KYLE, DONALD J. 1996. Computational Screening of Combinatorial Libraries. Bioorganic & Medicinal Chemistry. 1996; 4(5): 631-638. ISSN: 0968-0896; CODEN: BMECEP.
302. ZIPF, GEORGE KINGSLEY. 1965. The Psycho-Biology of Language: An Introduction to Dynamic Philology. Cambridge, MA: MIT Press; 1965. 336p. LC: 65-5678; RLIN: G011309129-B.