3-D Pharmacophores in Drug Discovery

Authors: Mason, J.S.; Good, A.C.; Martin, E.J.

Source: Current Pharmaceutical Design, Volume 7, Number 7, 1 May 2001 , pp. 567-597(31)

Publisher: Bentham Science Publishers

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Abstract:

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

Document Type: Review article

DOI: 10.2174/1381612013397843

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