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 …

We have developed a new methodology for protein–ligand docking and scoring, WScore,
incorporating a flexible description of explicit water molecules. The locations and …

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

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 …

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 …

Applications in structural biology and medicinal chemistry require protein–ligand scoring
functions for two distinct tasks:(i) ranking different poses of a small molecule in a protein …

Several different functions have been put forward for evaluating the energetics of ligand
binding to proteins. Those employed in the DOCK, GOLD and FlexX docking programs have …

Scoring functions are widely applied to the evaluation of protein− ligand binding in structure-
based drug design. We have conducted a comparative assessment of 16 popular scoring …

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 …

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 …