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  • Title: Knowledge-based scoring functions in drug design: 3. A two-dimensional knowledge-based hydrogen-bonding potential for the prediction of protein-ligand interactions.
    Author: Zheng M, Xiong B, Luo C, Li S, Liu X, Shen Q, Li J, Zhu W, Luo X, Jiang H.
    Journal: J Chem Inf Model; 2011 Nov 28; 51(11):2994-3004. PubMed ID: 21999432.
    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 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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