In silico prediction of the ligand binding pose to a given protein target is a crucial but
challenging task in drug discovery. This work focuses on blind flexible selfdocking, where …

The efficient exploration of chemical space to design molecules with intended properties
enables the accelerated discovery of drugs, materials, and catalysts, and is one of the most …

The unparalleled global effort to combat the continuing severe acute respiratory syndrome
coronavirus 2 (SARS-CoV-2) pandemic over the last year has resulted in promising …

Modeling the interaction between proteins and ligands and accurately predicting their
binding structures is a critical yet challenging task in drug discovery. Recent advancements …

Motivation: Hydrophobic effect plays a pivotal role in most protein–ligand binding. State-of-
the-art protein–ligand scoring methods usually treat hydrophobic free energy as surface …

SARS-CoV-2 is the betacoronavirus responsible for the COVID-19 pandemic. It was listed as
a potential global health threat by WHO due to high mortality, high basic reproduction …

Structure-based drug design is critically dependent on accuracy of molecular docking
scoring functions, and there is of significant interest to advance scoring functions with …

Abstract N-(1, 3-dimethylbutyl)-N′-phenyl-p-phenylenediamine quinone (6PPDQ) has
attracted significant attention due to its highly acute lethality to sensitive salmonids …

Molecular conformation generation aims to generate three-dimensional coordinates of all
the atoms in a molecule and is an important task in bioinformatics and pharmacology …

NADPH oxidases (NOXs) are transmembrane enzymes that are devoted to the production of
reactive oxygen species (ROS). In cancers, dysregulation of NOX enzymes affects ROS …