Pharmaceutical research has successfully incorporated a wealth of molecular modeling
methods, within a variety of drug discovery programs, to study complex biological and …

Structure-based virtual screening (VS) is a widely used approach that employs the
knowledge of the three-dimensional structure of the target of interest in the design of new …

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 …

Adhesion G-protein-coupled receptors (aGPCRs) are important for organogenesis,
neurodevelopment, reproduction and other processes,,,,–. Many aGPCRs are activated by a …

Electrophilic compounds originating from nature or chemical synthesis have profound effects
on immune cells. These compounds are thought to act by cysteine modification to alter the …

Plastics, including poly (ethylene terephthalate)(PET), possess many desirable
characteristics and thus are widely used in daily life. However, non-biodegradability, once …

Computational docking can be used to predict bound conformations and free energies of
binding for small-molecule ligands to macromolecular targets. Docking is widely used for the …

In the clades of animals that diverged from the bony fish, a group of Mas-related G-protein-
coupled receptors (MRGPRs) evolved that have an active role in itch and allergic signals …

AutoDock4 is a widely used program for docking small molecules to macromolecular targets.
It describes ligand–receptor interactions using a physics-inspired scoring function that has …

The AutoDock suite provides a comprehensive toolset for computational ligand docking and
drug design and development. The suite builds on 30 years of methods development …