A Practical Strategy for Directed Compound Acquisition

Chemoinformatics in Drug Discovery

Volumn 23, Issue , 2005, Pages 315-332

  Maggiora, Gerald M ^a   Shanmugasundaram, Veerabahu ^b   Lajiness, Michael S ^c   Doman, Tom N ^c   Schultz, Martin W ^b  

^a UNIVERSITY OF ARIZONA   (United States)

^b PFIZER INC   (United States)

^c ELI LILLY AND COMPANY   (United States)

Author keywords

Chemoinformatics applications; Compound acquisition scheme; Directed compound acquisition; Methodologies

Indexed keywords

CHEMOINFORMATICS; COMPOUND ACQUISITION SCHEME; COMPOUND SELECTION; DIRECTED COMPOUND ACQUISITION; DIVERSE SOLUTIONS; HISTORICAL PERSPECTIVE; METHODOLOGIES; PRACTICAL ISSUES;

MERGERS AND ACQUISITIONS;

EID: 85019814166     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/3527603743.ch13     Document Type: Chapter

References (23)

1. MARTIN, Y.C. Diverse viewpoints on computational aspects of molecular diversity. J. Comb. Chem. 2001, 3, 231-250.
2. WILLETT, P. Similarity and Clustering in Chemical Information Systems. Research Studies Press, Letchworth, 1987.
3. JOHNSON, M.A. and MAGGIORA, G.M. (Eds). Concepts and Applications of Molecular Similarity. John Wiley & Sons, New York, 1990.
4. DEAN, P.M. (Ed.). Molecular Similarity in Drug Design. Chapman & Hall, Glasgow, 1994.
5. MAGGIORA, G.M. and SHANMUGASUNDARAM, V. Molecular similarity measures. In Chemometrics: Methods and Protocols, BAJORATH, J. (Ed.). Humana Press, Totowa, NJ, 2003, 1-50.
6. WILLETT, P., BARNARD, J.P., and DOWNS, G.M. Chemical similarity searching. J. Chem. Inf. Comput. Sci. 1998, 38, 983-996.
7. WALDMAN, M., LI, H., and HASSAN, M. Novel algorithms for the optimization of molecular diversity of combinatorial libraries. J. Mol. Graph. Model. 2000, 18, 412-426.
8. SHERIDAN, R.P. and KEARSLEY, S.K. Why do we need so many chemical similarity search methods? Drug Discov. Today 2002, 7, 903-911.
9. MARTIN, Y.C., KOFRON, J.L., and TRAPHAGEN, L.M. Do structurally similar molecules have similar biological activity? J. Med. Chem. 2002, 45, 4350-4358.
10. SHANMUGASUNDARAM, V. and MAGGIORA, G.M. Characterizing property and activity landscapes using an information-theoretic approach. Abstr. Papers ACS, 32-CINF, Part 1 August 2001, 222.
11. LAJINESS, M.S., JOHNSON, M.A., and MAGGIORA, G.M. Implementing drug-screening programs using molecular similarity methods. In QSAR: Quantitative Structure-Activity Relationships in Drug Design, FAUCHERE, J.L. (Ed.). Alan Liss Inc., New York, USA, 1989, 173-176.
12. LAJINESS, M.S. Dissimilarity-based compound selection techniques. Perspect. Drug Discov. Des., 1997, 7/8, 65-84.
13. DOMAN, T.N., CIBULSKIS, J.M., CIBULSKIS, M.J., MCCRAY, P.D., and SPANGLER, D.P. Algorithm5: A technique for fuzzy similarity clustering of chemical inventories. J. Chem. Inf. Comput. Sci. 1996, 36, 1195-1204.
14. Daylight Chemical Information Systems, Inc., Mission Viejo, California, http://www.daylight.com/.
15. LIPINSKI, C.A., LOMBARDO, F., DOMINY, B.W., and FEENEY, P.J. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv. Drug. Deliv. Rev. 1997, 23, 3-25.
16. OPREA, T.I. Property distribution of drug-related chemical databases. J. Comput. Aided Mol. Des. 2000, 14, 251-264.
17. PEARLMAN, R.S. and SMITH, K.M. Novel software tools for chemical diversity. Perspect. Drug Disc. Des. 1998, 9(11), 339-353.
18. LAJINESS, M.S., MAGGIORA, G.M., and SHANMUGASUNDARAM, V. An assessment of the consistency of medicinal chemists in reviewing compounds lists. J. Med. Chem., in press.
19. LAJINESS, M.S. Dissimilarity-based compound selection techniques. Perspect. Drug Disc. Des. 1997, 7/8, 65-84.
20. PEARLMAN, R.S. Diverse Solutions User's Manual. University of Texas, Austin, TX, 1995.
21. HAGADONE, T.R. and LAJINESS, M.S. Integrating chemical structures into an extended relational database system. In Proceedings of the Second International Chemical Structures in Chemistry Conference, WARR, W.A. (Ed.). Springer-Verlag, Berlin, Germany, 1993, 257-269.
22. JOHNSON, M.A. and XU, Y.-J. Using molecular equivalence numbers to visually explore structural features that distinguish chemical libraries. J. Chem. Inf. Comput. Sci. 2002, 42, 912-926.
23. XU, Y.-j. and JOHNSON, M.A. Algorithm for naming molecular equivalence classes represented by labeled pseudographs. J. Chem. Inf. Comput. Sci. 2001, 41, 181-185.