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 …

Molecular docking is a widely-used computational tool for the study of molecular recognition,
which aims to predict the binding mode and binding affinity of a complex formed by two or …

Molecular docking serves as an important tool in modeling protein–ligand interactions.
However, it is still challenging to incorporate overall receptor flexibility, especially backbone …

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 …

Background State-of-the-art protein-ligand docking methods are generally limited by the
traditionally low accuracy of their scoring functions, which are used to predict binding affinity …

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 …

We introduce the new knowledge-based scoring function DSX that consists of distance-
dependent pair potentials, novel torsion angle potentials, and newly defined solvent …

The development and validation of a new knowledge-based scoring function (DrugScore) to
describe the binding geometry of ligands in proteins is presented. It discriminates efficiently …

We report on the development and validation of a new version of DOCK. The algorithm has
been rewritten in a modular format, which allows for easy implementation of new scoring …