… Molecular docking enables the extraordinary structural diversity of natural products to be …
of molecular docking in virtual screening for the identification of bioactive molecules from …

… In summary, our computational molecular docking approach and virtual screening identified
some promising candidate SARS-CoV-2 inhibitors that may be considered for further clinical …

… Our molecular docking routines demonstrated that this molecule led to the formation of three
interactions with the protein target, one of the Conventional Hydrogen Bond type (Tyr239 (…

… Input for molecular docking based virtual screening was prepared by using Obabel and
customized python, bash, and awk scripts. Molecular docking calculations were carried out with …

… Virtual screening involves a number of different … a virtual compound collection to a more
manageable size. In this paper we describe the use of molecular docking as a virtual screening …

… programs are currently available, and the selection of docking program is difficult without …
In this study, the screening performances of three molecular docking programs, DOCK, …

… a virtual screening study, while simultaneously providing a theoretical explanation of docking
… This review will provide guidelines, but there is no “one-rule-fits-all” in molecular docking. …

… used molecular docking tool for study of protein–ligand interactions and virtual screening.
Although many tools have been developed to streamline and automate the AutoDock docking …

… ligand docking and structure-based virtual screening of chemical libraries. Most docking
algorithms allow building a list sorted by energy of the lowest energy docking configuration for …

… Structure-based virtual screening (VS) has been a staple for more than a decade now in
drug discovery with its underlying computational technique, docking, extensively studied. …