Ligand docking is a widely used approach in virtual screening. In recent years a large
number of publications have appeared in which docking tools are compared and evaluated …

The performance of several commercially available docking programs is compared in the
context of virtual screening. Five different protein targets are used, each with several known …

The docking methods used in structure-based virtual database screening offer the ability to
quickly and cheaply estimate the affinity and binding mode of a ligand for the protein …

A protocol was devised in which FRED, DOCK, and Surflex were combined in a multistep
virtual ligand screening (VLS) procedure to screen the pocket of four different proteins. One …

Virtual screening by molecular docking has become a widely used approach to lead
discovery in the pharmaceutical industry when a high-resolution structure of the biological …

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

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 …

With an ever‐increasing number of protein structures being solved by X‐ray crystallography,
the use of protein–ligand docking algorithms to assess candidate ligands for a binding site …

A major problem in virtual screening concerns the accuracy of the binding free energy
between a target protein and a putative ligand. Here we report an example supporting the …

Structure-based virtual screening (SBVS), also known as molecular docking, has been
increasingly applied to discover small-molecule ligands based on the protein structures in …