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 …

The rapid advances of 3D techniques for the structural determination of proteins and the
development of numerous computational methods and strategies have led to identifying …

Virtual (database) screening (VS) of molecules promises to accelerate the discovery of new
drugs and reduce costs by identifying molecules with high probabilities of binding to a target …

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 …

Abstract Structure-based lead optimization approaches are increasingly playing a role in the
drug-discovery process. Virtual screening by molecular docking has become a largely used …

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 …

Receptor flexibility is a critical issue in structure-based virtual screening methods. Although
a multiple-receptor conformation docking is an efficient way to account for receptor flexibility …

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) utilizing docking algorithms has become an
essential tool in the drug discovery process, and significant progress has been made in …

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 …