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In silico prediction of P-glycoprotein binding: Insights from molecular docking studies
(Bentham Science Publishers, 2019)
DockBench: An integrated informatic platform bridging the gap between the robust validation of docking protocols and virtual screening simulations
(Molecular Diversity Preservation International, 2015-06-29)
Virtual screening (VS) is a computational methodology that streamlines the drug discovery process by reducing costs and required resources through the in silico identification of potential drug candidates. Structure-based ...
dockECR: Open consensus docking and ranking protocol for virtual screening of small molecules
(Elsevier Science Inc., 2021-12-15)
The development of open computational pipelines to accelerate the discovery of treatments for emerging diseases allows finding novel solutions in shorter periods of time. Consensus molecular docking is one of these approaches, ...
In silico mutations of TEM-1 β-lactamase show changes in structure and drug-enzyme affinity binding by molecular docking
(2016)
Bacterial resistance refers to bacteria capacity to evade antibiotic action, which constitutes a public
health issue. This resistance is given by β-lactamase enzymes that break the drug rings and alter its function. To ...
Packing optimization for automated generation of complex system's initial configurations for molecular dynamics and docking
(John Wiley & Sons IncHobokenEUA, 2003)