Knowledge-Based Scoring Functions in Drug Design: 3. A Two-Dimensional Knowledge-Based Hydrogen-Bonding Potential for the Prediction of Protein鈥揕igand Interactions

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• 作者：Mingyue Zheng ; Bing Xiong ; Cheng Luo ; Shanshan Li ; Xian Liu ; Qianchen Shen ; Jing Li ; Weiliang Zhu ; Xiaomin Luo ; Hualiang Jiang
• 刊名：Journal of Chemical Information and Modeling
• 出版年：2011
• 出版时间：November 28, 2011
• 年：2011
• 卷：51
• 期：11
• 页码：2994-3004
• 全文大小：1073K
• 年卷期：v.51,no.11(November 28, 2011)
• ISSN：1549-960X

文摘

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鈥搇igand 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鈥搇igand structures from incorrectly docked decoys with remarkable predictive power.