3D Structure Generation

Handbook of Chemoinformatics

Volumn 1, Issue , 2008, Pages 231-261

  Sadowski, Jens ^a  

^a ASTRAZENECA R AND D   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

3D STRUCTURE;

EID: 84955715406     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/9783527618279.ch9a     Document Type: Chapter

References (53)

1. F. H. Allen, J. E. Davies, J. J. Galloy, O. Johnson, O. Kennard, C. F. Macrae, E. M. Mitchell, G. F. Mitchell, J. M. Smith, D. G. Watson, J. Chem. Inf. Comput. Sci. 1991, 31, 187-204
2. F. H. Allen, V. J. Hoy, Cambridge Structural Database. In Encyclopedia of Computational Chemistry; P. V.R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer, III, P. R. Schreiner (Eds.), John Wiley & Sons, Inc.: Chichester, UK, 1998, 155-167.
3. H. M. Berman, J. Westbrook, Z. Feng, G. Gilliland, T. N. Bhat, H. Weissig, I. N. Shindyalov, P. E. Bourne, Nucleic Acids Research 2000, 28, 235-242.
4. J. L. Sussman, Protein Data Bank: A Database of 3D Structural Information of Biological Macromolecules. In Encyclopedia of Computational Chemistry; P. V.R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer, III, P. R. Schreiner (Eds.), John Wiley & Sons, Inc.: Chichester, UK, 1998, 2160-2168.
5. J. Sadowski, J. Gasteiger, Chemical Reviews 1993, 7, 2567-2581.
6. J. Sadowski, Three-Dimensional Structure Generation: Automation. In Encyclopedia of Computational Chemistry; P. V.R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer, III, P. R. Schreiner (Eds.), John Wiley & Sons, Inc.: Chichester, UK, 1998, 2976-2988.
7. R. S. Pearlman, In 3D QSAR in Drug Design, H. Kubinyi (Ed.), ESCOM: Leiden, 1993, 41-79.
8. D. R. Henry, P. J. McHale, B. D. Christie, D. Hillman, Tetrahedron Comp. Method. 1990, 3, 531-536.
9. G. M. Crippen, T. F. Havel, Distance Geometry and Molecular Conformations. In Chemometrics Research Studies Series 15; D. Bawden (Ed.), Research Studies Press (Wiley): New York, NY, USA, 1988.
10. E. J. Corey, N. F. Feiner, J. Org. Chem. 1980, 45, 757-764.
11. E. J. Corey, N. F. Feiner, J. Org. Chem. 1980, 45, 765-780.
12. N. C. Cohen, P. Colin, G. Lemoine, Tetrahedron 1981, 37, 1711-1721.
13. P. J. De Clercq, J. Org. Chem. 1981, 46, 667-675.
14. Tetrahedron 1981, 37, 4277-4286.
15. Tetrahedron 1984, 40, 3717-3728.
16. Tetrahedron 3729-3739.
17. J. Hoflack, P. J. De Clercq, Tetrahedron 1988, 44, 6667-6676.
18. SCA, QCPE Program QCPE-No. QCMP079; Quantum Chemistry Program Exchange, Indiana University, Bloomington, IN, USA, 1989.
19. G. Klebe, T. Mietzner, J. Comput.-Aided Mol. Des. 1994, 8, 583-606.
20. G. Klebe, T. Mietzner, F. Weber, J. Comput.-Aided Mol. Des. 1999, 13, 35-49.
21. M. Rarey, B. Kramer, T. Lengauer, G. Klebe, J. Mol. Biol. 1996, 261, 470489
22. D. P. Dolata, R. E. Carter, J. Chem. Inf. Comput. Sci. 1987, 27, 36-47.
23. D. P. Dolata, A. R. Leach, K. Prout, J. Comput.-Aided Mol. Des. 1987, 1, 73-85.
24. A. R. Leach, K. Prout, D. P. Dolata, J. Comput.-Aided Mol. Des. 1988, 2, 107-123.
25. A. R. Leach, K. Prout, D. P. Dolata, J. Comput.-Aided Mol. Des. 1990, 4, 271-282.
26. A. R. Leach, K. Prout, D. P. Dolata, J. Comp. Chem. 1990, 11, 680-693.
27. A. R. Leach, K. Prout, J. Comp. Chem. 1990, 11, 1193-1205.
28. A. R. Leach, A. S. Smellie, J. Chem. Inf. Comput. Sci. 1992, 32, 379-385.
29. A. R. Leach, J. Chem. Inf. Comput. Sci. 1994, 34, 661-670.
30. R. S. Pearlman, Chem. Des. Auto. News 1987, 2, 1/5-6.
31. Concord is available from Tripos, Inc., St Louis, MO, USA (http://www.tripos.com).
32. C. Hiller, J. Gasteiger, In Software-Entwicklung in der Chemie, J. Gasteiger, Ed.: Springer: Berlin, 1987, 53-66.
33. J. Gasteiger, C. Rudolph, J. Sadowski, Tetrahedron Comp. Method. 1990, 3, 537-547.
34. J. Sadowski, C. Rudolph, J. Gasteiger, Anal. Chim. Acta 1992, 265, 233-241.
35. Corina Version 2.6 is available from Molecular Networks GmbH, Nägelsbachstraße 25, 91052 Erlangen, Germany (http://www.mol-net.de).
36. J. Gasteiger, M. G. Hutchings, B. Christoph, L. Gann, C. Hiller, P. Löw, M. Marsili, H. Saller, K. Yuki, Top. Curr. Chem. 1987, 137, 19-73.
37. J. Gasteiger, W. D. Ihlenfeldt, P. Röse, Recl. Trav. Chim. Pays-Bas 1992, 111, 270-290.
38. J. Dale, Acta Chem. Scand. 1973, 27, 1115-1129.
39. H. Schönberger, C. H. Schwab, A. Hirsch, J. Gasteiger. J. Mol. Model. 2000, 6, 379-395.
40. T. Hurst, J. Chem. Inf. Comput. Sci. 1994, 34, 190-196.
41. J. Sadowski, J. Comput-Aided Mol. Des. 1997, 11. 53-60.
42. W. T. Wipke, M. A. Hahn, In Applications of Artificial Intelligence in Chemistry; T. Pierce, B. Hohne (Eds.), American Chemical Society, Symposium Series No. 306: Washington D. C, 1986; 136-146.
43. W. T. Wipke, M. A. Hahn, Tetrahedron Comp. Method. 1988, 2, 141-167.
44. W. T. Wipke, M. A. Hahn, In Chemical Structures, Vol 1; W. E. Warr (Ed.), Springer: Berlin, 1988; 267-268.
45. M. A. Hahn, W. T. Wipke, In Chemical Structures.; 269-278.
46. K. Davies, R. Upton, Tetrahedron Comp. Method. 1990, 3, 665-671.
47. J. Sadowski, J. Gasteiger, G. Klebe, J. Chem. Inf. Comput. Sci. 1994, 34, 1000-1008.
48. G. M. Crippen, T. F. Havel, J. Chem. Inf. Comput. Sci. 1990, 30. 222-227.
49. J. C. Wenger, D. H. Smith, J. Chem. Inf. Comput. Sci. 1982, 22, 29-34.
50. E. V. Goordeva, A. R. Katritzky, V. V. Shcherbukhin, N. S. Zefirov, J. Chem. Inf. Comput. Sci. 1993, 33, 102-111.
51. Converter is available from Accelrys Inc., San Diego, CA, USA (http:// www.accelrys.com).
52. Alcogen was developed by C. Hiller and used at Chemical Concepts, Weinheim, Germany.
53. This representation was proposed by V. van Geerestein and P. Grooten-huis (Akzo Nobel, NV Organon, Oss, The Netherlands; unpublished results).