Designing chemical libraries for lead discovery

Journal of Biomolecular Screening

Volumn 1, Issue 2, 1996, Pages 65-73

  Ferguson, Allan M ^a   Patterson, David E ^a   Garr, Cheryl D ^b   Underiner, Ted L ^b  

^a TRIPOS INC   (United States)

^b MDS Inc   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0002656809     PISSN: 10870571     EISSN: None     Source Type: Journal    
DOI: 10.1177/108705719600100204     Document Type: Article

References (19)

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4. Brown, R.D., Bures, M.G., Martin, Y.C. (1995). Similarity and cluster analysis applied to molecular diversity. Abs., ACS Meeting, Anaheim, CA, COMP 3 (abstr.).
5. Johnson, M.A., Maggiora, G.M. (eds.) (1990). Concepts and Applications of Molecular Similarity. Wiley, New York.
6. Martin, Y.C. Personal communication to the authors.
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10. SYBYL Molecular Modeling Software, Version 6.1, Tripos Inc., 1699 S. Hanley Road, St. Louis, MO 63144.
11. UNITY Chemical Information Software, Version 2.3, Tripos Inc., 1699 S. Hanley Road, St. Louis, MO 63144.
12. Hansch, C., Leo, A. (1979). Substituent Constants for Correlation Analysis in Chemistry and Biology. Wiley-Interscience, New York.
13. Cramer, R.D., Patterson, D.E., Bunce, J.D. (1988). Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. J. Am. Chem. Soc. 110:5959.
14. Clark, M., Cramer, R.D., Jones D.M., Patterson, D.E., Simeroth, P.E. (1990). Comparative molecular field analysis (CoMFA). 2. Towards its use with 3D-structural databases. Tetrahed. Comp. Methods 3:47.
15. Cramer, R.D., Clark, R.D., Patterson, D.E., Ferguson, A.M. (1996). Assessing molecular diversity by clustering on steric fields of single topomeric conformers. J. Med. Chem. (to be submitted).
16. Cramer, R.D., Clark, R.D., Patterson, D.E., Ferguson, A.M. (1996). Bioisosterism as a molecular diversity descriptor: Steric fields of single "topomeric" conformers. J. Med. Chem. (to be submitted).
17. Chapman & Hall Chemical Database - Dictionary of Pharmacological Agents, Version 4. Chapman and Hall Ltd, London.
18. In total, CLOGP calculations were initiated for 6682 compounds listed in Chapman and Hall's Dictionary of Pharmacological Agents (see ref. 17); however, no estimates for 953 of these were obtained owing to missing parameters corresponding to less common fragments.
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