title: 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.
authors.affiliation: University Lille, CNRS UMR8576 UGSF, Lille, France.
authors.forename: Jerome
authors.initials: J
authors.lastname: de Ruyck
authors.affiliation: University Lille, CNRS UMR8576 UGSF, Lille, France.
authors.forename: Guillaume
authors.initials: G
authors.lastname: Brysbaert
authors.affiliation: University Lille, CNRS UMR8576 UGSF, Lille, France.
authors.forename: Ralf
authors.initials: R
authors.lastname: Blossey
authors.affiliation: University Lille, CNRS UMR8576 UGSF, Lille, France.
authors.forename: Marc F
authors.initials: MF
authors.lastname: Lensink
keywords: RINs; protein–protein docking; quaternary structure prediction; residue interaction networks; structure-based drug design; water position