Virtual screening (VS) is an outstanding cornerstone in the drug discovery pipeline. A variety
of computational approaches, which are generally classified as ligand-based (LB) and …

Exploration of the complex modulatory role of water in ligand–target binding is a current
challenge of drug design. This review reports on recent advances of prediction of water …

Recently, deep neural network (DNN)-based drug–target interaction (DTI) models were
highlighted for their high accuracy with affordable computational costs. Yet, the models' …

Methyl groups can have profound effects in drug discovery but the underlying mechanisms
are diverse and incompletely understood. Here we report the stereospecific effect of a …

Mechanistic insight into protein binding by poly-and perfluoroalkyl substances (PFASs) is
critical to understanding how PFASs distribute and accumulate within the body and to …

Water molecules play a key role in many biomolecular systems, particularly when bound at
protein–ligand interfaces. However, molecular simulation studies on such systems are …

The nanoscale structure of molecular assemblies plays a major role in many (μ)-biological
mechanisms. Molecular crystals are one of the most simple of these assemblies and are …

STING (stimulator of interferon genes) is a key regulator of innate immunity that has recently
been recognized as a promising drug target. STING is activated by cyclic dinucleotides …

Significant improvements have been made in the past decade to methods that rapidly and
accurately predict binding affinity through free energy perturbation (FEP) calculations. This …

p21-Activated kinase 1 (PAK1) is positioned at the nexus of several oncogenic signaling
pathways. Currently, there are no approved inhibitors for disabling the transfer of phosphate …