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 …

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

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 …

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 …

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 …

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 In a structure-based virtual screening, the choice of the docking program is
essential for the success of a hit identification. Benchmarks are meant to help in guiding this …

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 …

Abstract Structure-based virtual screening plays an important role in drug discovery and
complements other screening approaches. In general, protein crystal structures are …

Virtual screening benchmarking studies were carried out on 11 targets to evaluate the
performance of three commonly used approaches: 2D ligand similarity (Daylight, TOPOSIM) …