Pharmaceutical research has successfully incorporated a wealth of molecular modeling
methods, within a variety of drug discovery programs, to study complex biological and …

Over the last few decades, computer-aided drug design has emerged as a powerful
technique playing a crucial role in the development of new drug molecules. Structure-based …

Virtual screening (VS) is a powerful technique for identifying hit molecules as starting points
for medicinal chemistry. The number of methods and softwares which use the ligand and …

A novel scoring function to estimate protein− ligand binding affinities has been developed
and implemented as the Glide 4.0 XP scoring function and docking protocol. In addition to …

In this paper we present two empirical scoring functions, PLANTSCHEMPLP and
PLANTSPLP, designed for our docking algorithm PLANTS (Protein− Ligand ANT System) …

Quercetin (QUA), a flavonoid compound, is ubiquitously found in plants and has
demonstrated a diverse range of biological activities. The primary objective of the current …

Computational methods have become standard in today's medicinal chemistry tool kit. Like
any tool, it is important to periodically evaluate utility and ask how function can be improved …

Glide is a ligand docking program for predicting protein‐ligand binding modes and ranking
ligands via high‐throughput virtual screening. Glide utilizes two different scoring functions …

Ligand-docking-based methods are starting to play a critical role in lead discovery and
optimization, thus resulting in new 'drug-candidates'. They offer the possibility to go beyond …

This article reviews the application of consensus scoring for cases when the target 3D
structure is known. Comparing the performance of different methods is not a trivial task, and …