Molecular Descriptors and Methods for Ligand Based Virtual High Throughput Screening in Drug Discovery

Author: Pozzan, Alfonso

Source: Current Pharmaceutical Design, Volume 12, Number 17, June 2006 , pp. 2099-2110(12)

Publisher: Bentham Science Publishers

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Abstract:

The aim of virtual high throughput screening is the identification of biologically relevant molecules amongst either tangible or virtual (large) collections of compounds. Amongst the various virtual screening approaches, those that are ligand based are becoming very popular due to the possibility to screen millions of molecules in a timely way. Descriptors and methods are briefly introduced and reviewed with more emphasis for those approaches that are based on fingerprint descriptors and that seems to be more utilized during the drug discovery process.

Keywords: Ligand based virtual high throughput screening; 2D/3D fingerprints; similarity searches; molecular descriptors

Document Type: Research article

DOI: http://dx.doi.org/10.2174/138161206777585247

Affiliations: 1: Computational, Analytical & Structural Sciences (CASS), Computational Chemistry and Compound Diversity, GlaxoSmithKline S.p.A., Medicines Research Centre, Via A. Fleming, 4 37135, Verona, Italy.

Publication date: 2006-06-01

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