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 …

Four of the most well-known, commercially available docking programs, FlexX, GOLD,
GLIDE, and ICM, have been examined for their ligand-docking and virtual-screening …

Benchmarks for molecular docking have historically focused on re-docking the cognate
ligand of a well-determined protein–ligand complex to measure geometric pose prediction …

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 …

Molecular docking is the most practical approach to leverage protein structure for ligand
discovery, but the technique retains important liabilities that make it challenging to deploy on …

In conjunction with the recent American Chemical Society symposium titled “Docking and
Scoring: A Review of Docking Programs” the performance of the DOCK6 program was …

We report on the development and validation of a new version of DOCK. The algorithm has
been rewritten in a modular format, which allows for easy implementation of new scoring …

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 …

A key metric to assess molecular docking remains ligand enrichment against challenging
decoys. Whereas the directory of useful decoys (DUD) has been widely used, clear areas for …

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