An assessment of nine scoring functions commonly applied in docking using a set of 189
protein− ligand complexes is presented. The scoring functions include the CHARMm …

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

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 …

A thorough evaluation of some of the most advanced docking and scoring methods currently
available is described, and guidelines for the choice of an appropriate protocol for docking …

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 …

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 …

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 …

Six docking programs (FlexX, GOLD, ICM, LigandFit, the Northwestern University version of
DOCK, and QXP) were evaluated in terms of their ability to reproduce experimentally …

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 …

Docking is a computational technique that samples conformations of small molecules in
protein binding sites; scoring functions are used to assess which of these conformations best …