Molecular docking as a popular tool in drug design, an in silico travel.
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ABSTRACT:
SUBMITTER: de Ruyck J
PROVIDER: S-EPMC4930227 | biostudies-literature | 2016
REPOSITORIES: biostudies-literature
Publications
Molecular docking as a popular tool in drug design, an in silico travel.
de Ruyck Jerome J Brysbaert Guillaume G Blossey Ralf R Lensink Marc F MF
Advances and applications in bioinformatics and chemistry : AABC 20160628
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' ...[more]
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