3-D Pharmacophores in Drug Discovery
J. S. Mason, A. C. Good and E. J. Martin
Pages 567-597 (31)
In this chapter we review the use of 3-D pharmacophores in drug discovery. Recent advances are highlighted, including the application of pharmacophore descriptors generated both from ligands and protein binding sites. The application of 3-D pharmacophore fingerprints as molecular descriptors for similarity and diversity applications such as virtual screening, library design and QSAR is discussed . In addition, we highlight the quantification of structure-based diversity using site-derived fingerprints, and review virtual screening methods using both single refined hypotheses and the fingerprints of multiple potential hypotheses. Further, we discuss methods that take protein flexibility and molecular shape-into account. Each of the above techniques are reviewed with particular reference to the recent advances, advantages and challenges of each methodology.
Pharmacophores in Drug Discovery, hydrogen bond donors, Prediction of ADME, ChemDiverse, potential tautomerism, DiR query, GRID analyses, Daichii factor, Hopkins statistic, MDDR ER active molecules
Structural Biology and Modeling, Bristol-Myers Squibb, P.O. Box 4000, Princeton, NJ 08543, USA.