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 …

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 …

Molecular recognition plays a fundamental role in all biological processes, and that is why
great efforts have been made to understand and predict protein–ligand interactions. Finding …

Currently, molecular docking is becoming a key tool in drug discovery and molecular
modeling applications. The reliability of molecular docking depends on the accuracy of the …

The scoring function is one of the most important components in structure-based drug
design. Despite considerable success, accurate and rapid prediction of protein–ligand …

We have developed a new docking method, Pose‐Sensitive Inclined (PSI)‐DOCK, for
flexible ligand docking. An improved SCORE function has been developed and used in PSI …

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 …

Our comparative assessment of scoring functions (CASF) benchmark is created to provide
an objective evaluation of current scoring functions. The key idea of CASF is to compare 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 design of an ideal scoring function for protein− protein docking that would also predict
the binding affinity of a complex is one of the challenges in structural proteomics. Such a …