This article is cited in 29 papers

Molecular docking: theoretical background, practical applications and perspectives

F. N. Novikov^ab, G. G. Chilov<sup>ac

a</sup> MolTech Ltd, Moscow, Russian Federation
^b Department of Bioengineering and Bioinformatics, M.V. Lomonosov Moscow State University, Moscow, Russian Federation
^c N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, Russian Federation

Abstract: Molecular docking is one of the key computational chemistry techniques that are routinely applied to drug discovery. The holy grail of molecular docking is to replace experimental studies of protein-ligand complexes by modeling their structures and binding affinities in silico. However, current practical achievements of docking suggest that approaching experimental accuracy with computations is a big challenge for theoretical chemistry.

Language: English

DOI: 10.1016/j.mencom.2009.09.001

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