The performance of the site-features docking algorithm LibDock has been evaluated across
eight GlaxoSmithKline targets as a follow-up to a broad validation study of docking and …

The flexible ligand docking problem is divided into two subproblems: pose/conformation
search and scoring function. For successful virtual screening the search algorithm must be …

Background: Docking allows to predict ligand binding to proteins, since the 3D-structure for
the target is available. Several docking studies have been carried out to identify potential …

Results of a previous docking study are reanalyzed and extended to include results from the
docking program FRED and a detailed statistical analysis of both structure reproduction and …

In structure-based virtual screening (SBVS), a binding site on a protein structure is used to
search for ligands with favorable nonbonded interactions. Because it is computationally …

AutoDock Vina, a new program for molecular docking and virtual screening, is presented.
AutoDock Vina achieves an approximately two orders of magnitude speed‐up compared …

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 …

We present the results of a comprehensive study in which we explored how the docking
procedure affects the performance of a virtual screening approach. We used four docking …

Molecular docking programs are widely used modeling tools for predicting ligand binding
modes and structure based virtual screening. In this study, six molecular docking programs …

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 …