The information content of 2D and 3D structural descriptors relevant to ligand-receptor binding

Journal of Chemical Information and Computer Sciences

Volumn 37, Issue 1, 1997, Pages 1-9

  Brown, Robert D ^a   Martin, Yvonne C ^a  

^a ABBOTT LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 5244364312     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci960373c     Document Type: Article

References (19)

1. Brown, R. D.; Martin, Y. C. Use of Structure - Activity Data to Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection. J. Chem. Inf. Comput. Sci. 1996, 36, 572-584.
2. Maces II; Molecular Design Ltd.: 14600 Catalina St, San Leandro, CA 94577. (510)-895-1313.
3. Martin, Y. C. In Modern Drug Research. Paths to Better and Safer Drugs; Martin, Y. C., Kutter, E., Austel, V., Eds.; Marcel Dekker: New York, 1989.
4. MedChem 94b; BioByte Corp.: 645 N. College Ave, Claremont, CA. (909) 621 8452.
5. Hansch, C.; Leo, A. Exploring QSAR. Fundamentals and Applications in Chemistry and Biology; American Chemical Society: Washington, DC, 1995.
6. Hall, L. H.; Kier, L. B. In Reviews in Computation Chemistry, Volume 2; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: New York, 1991.
7. TSAR v2.2; Oxford Molecular, Ltd.: Oxford Science Park, Oxford OX4 4GA, UK. (+44) 1865 784600. products@oxmol.co.uk.
8. MedChem ver 3.54; Daylight Chemical Information, Inc.: 27401 Los Altos, Suite #370, Mission Viejo, CA 92691. 714-367-9990, info@daylight.com.
9. Pearlman, R. SAVOL 2; College of Pharmacy, The University of Texas at Austin: Austin, TX. peariman@vax.phr.utexas.edu.
10. Daylight Chemical Information Software, ver4.41; Daylight Chemical Information, Inc.: 27401 Los Altos, Suite #370, Mission Viejo, CA 92691. 714-367-9990, info@daylight.com.
11. SAS; SAS Institute Inc.: Cary, NC.
12. Klopman, G.; Fercu, D. Application of the Multiple Computer Automated Structure Evaluation Methodology to a Quantitative Structure-Activity Relationship Study. J. Comput. Chem. 1994, 15, 1041-1050.
13. Brown, R. D.; Bures, M. G.; Martin, Y. C. Similarity and Cluster Analysis Applied to Molecular Diversity. 209th Meeting of the American Chemical Society, Anaheim, CA; American Chemical Society: Washington, DC.
14. Downs, G. M.; Willett, P.; Fisanick, W. Similarity Searching and Clustering of Chemical Structure Databases Using Molecular Property Data. J. Chem. Inf. Comput. Sci. 1994, 34, 1094-1102.
15. Fisanick, W.; Cross, K. P.; Rusinko III, A. Characteristics of Computer-Generated 3D and Related Molecular Property Data for CAS Registry Substances. Tetrahedron Comput. Methodol. 1990, 3, 635-652.
16. Martin, E. J.; Blaney, J. M.; Siani, M. S.; Spellmeyer, D. C.; Wong, A. K.; Moos, W. H. Measuring Diversity: Experimental Design of Combinatorial Libraries for Drug Discovery. J. Med. Chem. 1995, 38, 1431-1436.
17. Unity Chemical Information Software ver 2.3. Tripos Associates: 1699 S Hanley Road, Suite 303, St Louis, MO 63144. 1-800-323-2960, support@tripos.com.
18. SSKEYS Gateway; MDL Information Systems, Inc.: 14600 Catalina St, San Leandro, CA 94577. (510)-895-1313.
19. BCI Clustering Package, versions 2.5 & 3.0; Barnard Chemical Information, Ltd.: 46 Uppergate Road, Sheffield, S6 6BX UK. (+44)-114-233-3170, barnard@bcil.demon.co.uk.