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Chemical information management in drug discovery: optimizing the computational and combinatorial chemistry interfaces.

Domenii publicaţii > Chimie + Tipuri publicaţii > Articol în revistã ştiinţificã

Autori: Oprea, T. I.; Gottfries, J.; Sherbukhin, V.; Svensson, P.; Kuhler, T. C.

Editorial: J. Mol. Graphics Modell., 18(4/5), p.512-524, 2000.

Rezumat:

Structure-property relationships, central to many of today’s drug discovery strategies, are not straightforward to deal with when trying to predict drug efficacy, i.e., the combined outcome of target affinity, pharmacodynamic behavior, pharmacokinetic properties, and metabolic fate. In this article, we discuss the handling of chem. property information in reagents-for-synthesis selection, enumeration, and virtual library construction. We describe the use of diversity assessment and/or exptl. design in selection of compd.-libraries-to-be-synthesized. Our overall objective was to identify good-quality drug candidates through reliable structure-activity relationship data, with the min. no. of compds. synthesized and tested. Chem. filters, property filters, scoring functions, and utilization of interactive visualization tools are discussed. The concept of chem. diversity and aspects of chem. space navigation employing a proprietary tool, Chem. Global Positioning System (ChemGPS), for mapping the drug-related chem. space are examd. Guidelines and workflow recommendations for the practicing medicinal chemist are proposed.

Cuvinte cheie: Combinatorial chemistry, ChemGPS, Computer application, Drug design, Information systems, Hydrogen bond, Lipophilicity, Optimization, QSAR