The results of cognate docking with the prepared Astex dataset provided by the organizers
of the “Docking and Scoring: A Review of Docking Programs” session at the 241st ACS …

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

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 …

Protein–peptide interactions play a crucial role in many cellular and biological functions,
which justify the increasing interest in the development of peptide-based drugs. However …

The Surflex flexible molecular docking method has been generalized and extended in two
primary areas related to the search component of docking. First, incorporation of a small …

Molecular docking remains an important tool for structure-based screening to find new
ligands and chemical probes. As docking ambitions grow to include new scoring function …

A database consisting of 780 ligand− receptor complexes, termed SB2010, has been
derived from the Protein Databank to evaluate the accuracy of docking protocols for …

Here, we present FireDock, an efficient method for the refinement and rescoring of rigid‐
body docking solutions. The refinement process consists of two main steps:(1) …

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 …

Currently, docking methods are very important tools in structure-based drug design (SBDD).
However, despite the great advances in the docking area over the last decades, most …