Molecular docking is a structure-based and computer-aided drug design approach that
plays a pivotal role in drug discovery and pharmaceutical research. AutoDock is the most …

Protein-ligand docking is a key computational method in the design of starting points for the
drug discovery process. We are motivated by the desire to automate large-scale docking …

Molecular docking has become an essential part of a structural biologist's and medicinal
chemist's toolkits. Given a chemical compound and the three-dimensional structure of a …

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 …

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 …

Molecular docking softwares are one of the important tools of modern drug development
pipelines. The promising achievements of the last 10 years emphasize the need for further …

The number of entries in the Protein Data Bank (PDB) has doubled in the last decade, and it
has increased tenfold in the last twenty years. The availability of an ever-growing number of …

Background Small-molecule docking is an important tool in studying receptor-ligand
interactions and in identifying potential drug candidates. Previously, we developed a …

The protein data bank (PDB) is a rich source of protein ligand structures, but ligands are not
explicitly used in current docking algorithms. We have developed ProBiS-Dock, a docking …

To allow DOCK 6 access to unprecedented chemical space for screening billions of small
molecules, we have implemented features from DOCK 3.7 into DOCK 6, including a search …