Molecular docking is an important step in the drug discovery process and uses computing
resources to simulate how molecules bind together. While searching for potential drugs …

Molecular docking is a simulation technique that aims to predict the binding pose between a
ligand and a receptor. The resulting multidimensional continuous optimization problem is …

Exploring protein–ligand interactions is a subject of immense interest, as it provides deeper
insights into molecular recognition, mechanism of interaction and subsequent functions …

Structure-based molecular docking and ligand-based similarity search are two commonly
used computational methods in computer-aided drug design. Structure-based docking tries …

Background Molecular-docking-based virtual screening is an important tool in drug
discovery that is used to significantly reduce the number of possible chemical compounds to …

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 …

In this article, an enhanced version of GalaxyDock protein–ligand docking program is
introduced. GalaxyDock performs conformational space annealing (CSA) global …

ISSN 0340 - 6253 CURRENT MOLECULAR DOCKING TOOLS AND COMPARISONS THEREOF
Ilona Wandzik Department of Organic Chemistry, Bioorgan Page 1 MATCH Communications in …

Based on an improved multi-population genetic algorithm, a new fast flexible docking
program, GAsDock, was developed. The docking accuracy, screening efficiency, and …

Increased interest in covalent drug discovery led to the development of computer programs
predicting binding mode and affinity of covalent inhibitors. Here we compare the …