Docking calculations can accelerate drug discovery by predicting the bound poses of
ligands for a targeted protein. However, it is not clear which docking methods work best …

A handful of molecular docking tools have been extended to enable a covalent docking.
However, all of them face the challenge brought by the covalent bond between proteins and …

Abstract Drug Design Data Resource (D3R) continues to release valuable benchmarking
datasets to promote improvement and development of computational methods for new drug …

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 …

Protein-ligand docking is an essential tool in structure-based drug design with applications
ranging from virtual high-throughput screening to pose prediction for lead optimization. Most …

The prediction of protein‐ligand complexes (PLC), using both experimental and predicted
structures, is an active and important area of research, underscored by the inclusion of the …

Protein–ligand docking is an essential tool in structure-based drug design with applications
ranging from virtual high-throughput screening to pose prediction for lead optimization. Most …

Accurately predicting how a small molecule binds to its target protein is an essential
requirement for structure-based drug design (SBDD) efforts. In structurally enabled …

The identification of protein–ligand binding sites is critical to protein function annotation and
drug discovery. The consensus algorithm COACH developed by us represents one of the …

Predicting conformational changes of both the protein and the ligand is a major challenge
when a protein–ligand complex structure is predicted from the unbound protein and ligand …