Structure-based virtual screening relies on scoring the predicted binding modes of
compounds docked into the target. Because the accuracy of this scoring relies on the …

Background Computational approaches have emerged as an instrumental methodology in
modern research. For example, virtual screening by molecular docking is routinely used in …

AutoDock Vina, a new program for molecular docking and virtual screening, is presented.
AutoDock Vina achieves an approximately two orders of magnitude speed‐up compared …

We present the results of a comprehensive study in which we explored how the docking
procedure affects the performance of a virtual screening approach. We used four docking …

Docking is commonly applied to drug design efforts, especially high-throughput virtual
screenings of small molecules, to identify new compounds that bind to a given target …

In structure-based virtual screening (SBVS), a binding site on a protein structure is used to
search for ligands with favorable nonbonded interactions. Because it is computationally …

Structure-based virtual screening is carried out using molecular docking programs. A
number of such docking programs are currently available, and the selection of docking …

In structure-based virtual screening, compound ranking through a consensus of scores from
a variety of docking programs or scoring functions, rather than ranking by scores from a …

The recent literature is replete with papers evaluating computational tools (often those
operating on 3D structures) for their performance in a certain set of tasks. Most commonly …

Ligand enrichment among top-ranking hits is a key metric of virtual screening. To avoid bias,
decoys should resemble ligands physically, so that enrichment is not attributable to simple …