article Open Access (gold) EN 2016-06-01

Molecular docking as a popular tool in drug design, an in silico travel

Jérôme de Ruyck, Guillaume Brysbaert, Ralf Blossey, Marc F. Lensink

Advances and Applications in Bioinformatics and Chemistry, Vol. Volume 9, pp. 1–11 (2016)

Centre National de la Recherche Scientifique, Université de Lille, Unité de Glycobiologie Structurale et Fonctionnelle

DOI: 10.2147/aabc.s105289 PMID: 27390530

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Abstract

New molecular modeling approaches, driven by rapidly improving computational platforms, have allowed many success stories for the use of computer-assisted drug design in the discovery of new mechanism-or structure-based drugs. In this overview, we highlight three aspects of the use of molecular docking. First, we discuss the combination of molecular and quantum mechanics to investigate an unusual enzymatic mechanism of a flavoprotein. Second, we present recent advances in anti-infectious agents' synthesis driven by structural insights. At the end, we focus on larger biological complexes made by protein-protein interactions and discuss their relevance in drug design. This review provides information on how these large systems, even in the presence of the solvent, can be investigated with the outlook of drug discovery.

Topics

Computational Drug Discovery Methods 1.00 Plant biochemistry and biosynthesis 1.00 Microbial Natural Products and Biosynthesis 1.00

Field: Computer Science · Subfield: Computational Theory and Mathematics

Keywords

In silico,Drug discovery,Computational biology,Docking (animal),Computer science,Virtual screening,Nanotechnology,Molecular model,Biochemical engineering,Chemistry

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