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Current Drug Targets


ISSN (Print): 1389-4501
ISSN (Online): 1873-5592

Molecular Docking Algorithms

Author(s): Raquel Dias and Walter Filgueira de Azevedo Jr.

Volume 9, Issue 12, 2008

Page: [1040 - 1047] Pages: 8

DOI: 10.2174/138945008786949432

Price: $65


By means of virtual screening of small molecules databases it is possible to identify new potential inhibitors against a target of interest. Molecular docking is a computer simulation procedure to predict the conformation of a receptor- ligand complex. Each docking program makes use of one or more specific search algorithms, which are the methods used to predict the possible conformations of a binary complex. In the present review we describe several moleculardocking search algorithms, and the programs which apply such methodologies. We also discuss how virtual screening can be optimized, describing methods that may increase accuracy of the simulation process, with relatively fast docking algorithms.

Keywords: Molecular docking, docking algorithms, virtual screening, rigid-body docking, flexible docking

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