The process of hunt of a lead molecule is a long and a tedious process and one is often
demoralized by the endless possibilities one has to search through. Fortunately …

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 …

Computational screening of databases has become increasingly popular in the
pharmaceutical research. Virtual screening uses computer based methods to discover new …

The identification of novel therapeutic targets and characterization of their 3D structures is
increasing at a dramatic rate. Computational screening methods continue to be developed …

Computational screening of compound databases has become increasingly popular in
pharmaceutical research. Virtual screening approaches can roughly be divided into target …

Highlights•Compound enumeration coupled with docking is rapidly gaining
popularity.•Docking-based generative models are reviewed.•New taxonomy for docking …

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 …

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 design has made an important contribution to drug discovery for many
years. Recently, the increasing availability of structural data and the affordability of high …

Interest in docking technologies has grown parallel to the ever increasing number and
diversity of 3D models for macromolecular therapeutic targets. Structure-Based Virtual …