Docking of large compound collections becomes an important procedure to discover new
chemical entities. Screening of large sets of compounds may also occur in de novo design …

IMGDock is a novel docking tool combining heuristic search strategies and a grid-based
scoring function. We demonstrate that it yields results comparable other current docking …

Several platforms exist to perform molecular docking to computationally predict binders to a
specific protein target from a library of ligands. The reverse, that is, docking a single ligand to …

The binding pose and affinity between a ligand and enzyme are very important pieces of
information for computer-aided drug design. In the initial stage of a drug discovery project …

In silico assessment of protein receptor interactions with small ligands is now part of the
standard pipeline for drug discovery, and numerous tools and protocols have been …

In this paper we describe the search strategies developed for docking flexible molecules to
macomolecular sites that are incorporated into the widely distributed DOCK software …

Molecular docking is often used in computational chemistry to accelerate drug discovery at
early stages. Many molecular simulations are performed to select the right pharmacological …

We have developed a new docking method, Pose‐Sensitive Inclined (PSI)‐DOCK, for
flexible ligand docking. An improved SCORE function has been developed and used in PSI …

AutoDock Vina is arguably one of the fastest and most widely used open-source programs
for molecular docking. However, compared to other programs in the AutoDock Suite, it lacks …

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 …