Pharmacophore modeling is a successful yet very diverse subfield of computer-aided drug
design. The concept of the pharmacophore has been widely applied to the rational design of …

Alchemical free energy calculations are a useful tool for predicting free energy differences
associated with the transfer of molecules from one environment to another. The hallmark of …

Computational design of molecules with desired properties has become indispensable in
many areas of research, particularly in the pharmaceutical industry and academia …

Accurately predicting protein–ligand binding affinities and binding modes is a major goal in
computational chemistry, but even the prediction of ligand binding modes in proteins poses …

Leucine-rich repeat kinase 2 (LRRK2) is a complex, multidomain protein which is
considered a valuable target for potential disease-modifying therapeutic strategies for …

As part of the SAMPL4 blind challenge, filtered AutoDock Vina ligand docking predictions
and large scale binding energy distribution analysis method binding free energy …

Sumoylation involves the enzymatic conjugation of small ubiquitin-like modifier (SUMO)
protein to their substrate proteins. Sumoylation is not only crucial for maintaining normal …

Tuberculosis, caused by Mycobacterium tuberculosis (M. tuberculosis), kills 1.6 million
people annually. To bridge the gap between structure-and cell-based drug discovery …

Isoniazid (INH) is usually administered to treat latent Mycobacterium tuberculosis (Mtb)
infections and is used in combination therapy to treat active tuberculosis (TB). Unfortunately …

Chitinases play important roles in pathogen invasion, arthropod molting, plant defense, and
human inflammation. Inhibition of the activity of a typical chitinase by small molecules is of …