… molecules. … molecules to their biological activity. In this paper, a comprehensive review on
several computational tools of SBDD and LBDD such as virtual screening, molecular docking …

… the selection of docking program is … screening performances of three molecular docking
programs, DOCK, AutoDock, and GOLD, were evaluated with 116 target proteins. The screening …

… 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 …

… , a virtual screening procedure employing docking of the two … to identify new potential small
molecule inhibitors for the newly … In the following to validate the docking result, molecular …

… 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 (…

… 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 …

… 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. …

… virtual screening (HTVS) computer programs for instructors who wish to demonstrate molecular
docking in … , the topic of molecular docking is core to the instruction of biochemistry and …

… following by virtual screening, molecular docking and molecular dynamics (MD) simulation.
Initially, seven hit compounds were retrieved and based on molecular docking approach four …

… 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. …