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

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.
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https://hal.univ-lille.fr/hal-03203845
Contributor : Lilloa Université de Lille <>
Submitted on : Wednesday, April 21, 2021 - 9:47:05 AM
Last modification on : Thursday, April 22, 2021 - 3:31:50 AM

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Jerome de Ruyck, Guillaume Brysbaert, Ralf Blossey, Marc Lensink. Molecular docking as a popular tool in drug design, an in silico travel. Advances and applications in bioinformatics and chemistry, 2016, Advances and applications in bioinformatics and chemistry, 9, pp.1-11. ⟨10.2147/AABC.S105289⟩. ⟨hal-03203845⟩

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