Molecular docking is one of the most popular computational tools for the hit discovery step in
drug design. However, there is ample room for improvement of docking's ability to identify …

Molecular docking is central to rational drug design. Current docking techniques suffer,
however, from limitations in protein flexibility and solvation models and by the use of …

Structure-based virtual screening relies on classical scoring functions that often fail to
reliably discriminate binders from nonbinders. In this work, we present a high-throughput …

Docking studies play a critical role in the current workflow of drug discovery. However,
limitations may often arise through factors including inadequate ligand sampling, a lack of …

Molecular docking and molecular dynamics (MD) are powerful tools used to investigate
protein-ligand interactions. Molecular docking programs predict the binding pose and affinity …

The binding mode prediction is of great importance to structure-based drug design. The
discrimination of various binding poses of ligand generated by docking is a great challenge …

Molecular docking is the methodology of choice for studying in silico protein-ligand binding
and for prioritizing compounds to discover new lead candidates. Traditional docking …

In the field of medicinal chemistry there is increasing focus on identifying key proteins whose
biochemical functions can firmly be linked to serious diseases. Such proteins become …

Highlights•High-throughput docking of small molecules is very successful in hit identification,
particularly for screening mainly rigid fragments.•Classical force fields with implicit solvent …

Docking has become an indispensable approach in drug discovery research to predict the
binding mode of a ligand. One great challenge in docking is to efficiently refine the correct …