Computer-aided drug discovery/design methods have played a major role in the
development of therapeutically important small molecules for over three decades. These …

Understanding the ruling principles whereby protein receptors recognize, interact, and
associate with molecular substrates and inhibitors is of paramount importance in drug …

A procedure for analyzing and classifying publicly available crystal structures has been
developed. It has been used to identify high-resolution protein− ligand complexes that can …

Protein-ligand docking is currently an important tool in drug discovery efforts and an active
area of research that has been the subject of important developments over the last decade …

We implemented a novel approach to score water mediation and displacement in the
protein− ligand docking program GOLD. The method allows water molecules to switch on …

Metabolism of xenobiotics remains a central challenge for the discovery and development of
drugs, cosmetics, nutritional supplements, and agrochemicals. Metabolic transformations …

Water molecules play a crucial role in mediating the interaction between a ligand and a
macromolecular receptor. An understanding of the nature and role of each water molecule in …

Water plays a critical role in ligand-protein interactions. However, it is still challenging to
predict accurately not only where water molecules prefer to bind, but also which of those …

The cytochrome P450 (CYP) gene family catalyzes drug metabolism and bioactivation and
is therefore relevant to drug development. We determined potency values for 17,143 …

Background: While establishing efficacy in translational models and humans through
clinically-relevant endpoints for disease is of great interest, assessing the potential toxicity of …