Current Pharmaceutical Design

William A. Banks  
Building 1, Room 810A
1600 S. Columbian Way
Seattle, WA 98108


3-D Pharmacophores in Drug Discovery

Author(s): J. S. Mason, A. C. Good, E. J. Martin.


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.

Keywords: 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

Order Reprints Order Eprints Rights & PermissionsPrintExport

Article Details

Year: 2001
Page: [567 - 597]
Pages: 31
DOI: 10.2174/1381612013397843
Price: $58