Software for chemical diversity in the context of accelerated drug discovery

Drugs of the Future

Volumn 23, Issue 8, 1998, Pages 885-895

  Pearlman, R S ^a   Smith, K M ^a  

^a UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHM; CHEMISTRY; COMPUTER PROGRAM; DRUG RESEARCH; DRUG SCREENING; REVIEW;

EID: 0031763866     PISSN: 03778282     EISSN: None     Source Type: Journal    
DOI: 10.1358/dof.1998.023.08.858430     Document Type: Review

References (22)

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 Comp Sci 1996, 36: 572-84.
2. Pearlman, R.S. DiverseSolutions User's Manual. University of Texas, Austin, TX, 1995.
3. Pearlman, R.S., Smith, K.M. Novel software tools for chemical diversity. Perspect Drug Discov Des 1998, 9-11: 339-53.
4. Burden, F.R. Molecular identification number for substructure searches. J Chem Inf Comput Sci 1989, 29: 225-7.
5. Rusinko, A. III, Lipkus, A.H. Unpublished results obtained at Chemical Abstracts Service, Columbus, OH.
6. Pearlman, R.S., Smith, K.M. Novel metrics and validation of metrics for chemical diversity. In: Rational Molecular Design in Drug Research. Liljefors, T., Jorgensen, F.S., Krogsgaard-Larsen, P. (Eds.). Munksgaard: Copenhagen 1998, 165-82.
7. CONCORD was developed by R.S. Pearlman, A. Rusinko, J.M. Skell and R. Balducci at the University of Texas, Austin, TX and is distributed by Tripos, Inc., St. Louis, MO.
8. DiverseSolutions was developed by R.S. Pearlman and K.M. Smith at the University of Texas, Austin, TX and is distributed by Tripos, Inc., St. Louis, MO.
9. Weintraub, H.J.R., Demeter, D.A. Personal communication.
10. Pearlman, R.S., Smith, K.M., Metric validation and receptor-relevant subspace concepts. J Chem Inf Comput Sci 1998, in press.
11. Pearlman, R.S., Deanda, F. Manuscript in preparation.
12. Modern Drug Data Report database is distributed by Molecular Design Ltd. Information Systems, San Leandro, CA.
13. Sweet, C.S., Ulm E.H., Gross, D.M., Vassil T.C., Stone C.A., A new class of angiotensin-converting enzyme inhibitors. Nature 1980, 288: 280-3.
14. Suh, J.T., Skiles, J.W., Williams, B.E. et al. Angiotensin-converting enzyme inhibitors. New orally active antihypertensive (mercaptoalkanoyl) and [(acylthio)alkanoyl]glycine derivatives. J Med Chem 1985, 28: 57-66.
15. Menard, P.R., Suh, J.T., Jones, H. et al. Angiotensin-converting enzyme inhibitors. (Mercaptoaroyl)amino acids. J Med Chem 1985, 28: 328-32.
16. Wyvratt M.J., Patchett A.A. Recent developments in the design of angiotensin-converting enzyme inhibitors. Med Res Rev 1985, 5: 483-531.
17. Karanewsky D.S., Badia, M.C., Cushman, D.W. et al. (Phosphinyloxy)acyl amino acid inhibitors of angiotensin-converting enzyme (ACE). 1. Discovery of (S)-1-[6amino-2-[[hydroxy(4-phenylbutyl)phosphinyl]oxy]-1-oxohexyl-L-proline novel orally active inhibitor of ACE. J Med Chem 1988, 31: 204-12.
18. Yanagisawa, H., Ishihara, S., Ando, A. et al. Angiotensin-converting enzyme inhibitors. 2. Perhydroazepin-2-one derivatives. J Med Chem 1988, 31: 422-8.
19. Krapcho, J., Turk C., Cushman, D.W. et al. Angiotensin-converting enzyme inhibitors. Mercaptan, carboxyalkyl dipeptide, and phosphinic acid inhibitors incorporating 4-substituted prolines. J Med Chem 1988, 31: 1148-60.
20. Karanewsky D.S., Badia, M.C., Cushman, D.W. et al. (Phosphinyloxy)acyl amino acid inhibitors of angiotensin-converting enzyme. 2. Terminal amino acid analogues of (S)-1-[6-amino-2-[[hydroxy(4-phenylbutyl) phosphinyl]oxy]-l-oxohexyl]-L-proline. J Med Chem 1990, 33: 1459-69.
21. CombinDBMaker was developed by R.S. Pearlman and E.L. Stewart at the University of Texas, Austin, TX and is available from the authors.
22. Schnur, D. Computer aided design and diversity analysis of large combinatorial libraries. J Chem Inf Comput Sci 1998, in press.