Journal
JOURNAL OF CHEMICAL INFORMATION AND MODELING
Volume 51, Issue 11, Pages 2994-3004Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ci2003939
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Funding
- State Key Laboratory of Drug Research
- State Key Program of Basic Research of China [2009CB918502]
- National Natural Science Foundation of China [81001399, 81072580]
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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 protein-ligand 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 protein-ligand structures from incorrectly docked decoys with remarkable predictive power.
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