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 …

We investigated the application of consensus scoring using the freely available and open
source structure-based virtual screening docking programs AutoDock Vina, smina and …

Autodock Vina is a very popular, and highly cited, open source docking program. Here we
present a scoring function which we call Vinardo (Vina RaDii Optimized). Vinardo is based …

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 …

Molecular docking plays a major role in academic and industrial drug screening and
discovery processes. Despite the availability of numerous docking software packages, there …

This manuscript presents the latest algorithmic and methodological developments to the
structure‐based design program DOCK 6.7 focused on an updated internal energy function …

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 …

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 …

Based on an improved multi-population genetic algorithm, a new fast flexible docking
program, GAsDock, was developed. The docking accuracy, screening efficiency, and …

Motivation: Bringing a new drug to the market is expensive and time-consuming. To cut the
costs and time, computer-aided drug design (CADD) approaches have been increasingly …