A thorough evaluation of some of the most advanced docking and scoring methods currently
available is described, and guidelines for the choice of an appropriate protocol for docking …

This review is focused on recent advances and new aspects in the field of molecular docking
and scoring, and it covers multiple applications and case studies. Basic requirements and …

Molecular docking and virtual screening based on molecular docking have become an
integral part of many modern structure-based drug discovery efforts. Hence, it becomes a …

A procedure for analyzing and classifying publicly available crystal structures has been
developed. It has been used to identify high-resolution protein− ligand complexes that can …

Understanding the ruling principles whereby protein receptors recognize, interact, and
associate with molecular substrates and inhibitors is of paramount importance in drug …

The Chemscore function was implemented as a scoring function for the protein–ligand
docking program GOLD, and its performance compared to the original Goldscore function …

Many molecular docking programs are available nowadays, and thus it is of great practical
value to evaluate and compare their performance. We have conducted an extensive …

Docking is one of the most commonly used techniques in drug design. It is used for both
identifying correct poses of a ligand in the binding site of a protein as well as for the …

Exploitation of protein structures for potential drug leads by molecular docking is critically
dependent on methods for scoring putative protein-ligand interactions. An ideal function for …

In computational structure-based drug design, the scoring functions are the cornerstones to
the success of design/discovery. Many approaches have been explored to improve their …