Automated docking is one of the most important tools for structure‐based drug design that
allows prediction of ligand binding poses and also provides an estimate of how well small …

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 …

Molecular docking softwares are one of the important tools of modern drug development
pipelines. The promising achievements of the last 10 years emphasize the need for further …

Eleven popular scoring functions have been tested on 100 protein− ligand complexes to
evaluate their abilities to reproduce experimentally determined structures and binding …

As one of the most popular computational approaches in modern structure-based drug
design, molecular docking can be used not only to identify the correct conformation of a …

Computer-aided protein–ligand binding predictions are a valuable help in drug discovery.
Protein–ligand docking programs generally consist of two main components: a scoring …

Surflex-Dock employs an empirically derived scoring function to rank putative protein−
ligand interactions by flexible docking of small molecules to proteins of known structure. The …

Docking programs are widely used to discover novel ligands efficiently and can predict
protein− ligand complex structures with reasonable accuracy and speed. However, there is …

The binding pose and affinity between a ligand and enzyme are very important pieces of
information for computer-aided drug design. In the initial stage of a drug discovery project …

An empirical protein-ligand binding affinity estimation method, SCORE, was incorporated
into a popular docking program, DOCK4. The combined program, ScoreDock, was used to …