ABSTRACT: Hydrogen bonding is a key contributor to the molecular recognition
between ligands and their host molecules in biological systems. Here we
develop a novel orientation-dependent hydrogen bonding potential based on the
geometric characteristics of hydrogen bonds observed in 44,585 proteinligand
complexes. We find a close correspondence between the empirical knowledge
and the energy landscape inferred from the distribution of HBs. A scoring
function based on the resultant hydrogen-bonding potentials discriminates
native proteinligand structures from incorrectly docked decoys with remarkable
predictive power