蛋白质-蛋白质分子对接中打分函数研究进展

doi:10.3866/PKU.WHXB201202022

Abstract

Abstract: Molecular docking technology is an effective approach for prediction of intermolecular interactions and recognition. The design of a scoring function for selecting near-native structures is very important for successful prediction of complex structures. In this article, the main computational methods for scoring items in protein-protein docking, such as geometric complementarity, contact area, van der Waals' interaction, electrostatic interaction, and statistical pair propensity potential, are reviewed. Including our work, we introduce commonly used scoring schemes and some strategies in screening decoys based on the information for protein binding sites. The characteristic scoring functions in the commonly used docking programs are compared and summarized. The major problems in the existing scoring function in protein-protein docking are discussed along with prospect for future research.

Key words: Protein-protein docking, Scoring function, Scoring scheme, Binding site information

WANG Cun-Xin, CHANG Shan, GONG Xin-Qi, YANG Feng, LI Chun-Hua, CHEN Wei-Zu. Progress in the Scoring Functions of Protein-Protein Docking[J]. Acta Phys. -Chim. Sin. 2012, 28(04), 751-758. doi: 10.3866/PKU.WHXB201202022

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Progress in the Scoring Functions of Protein-Protein Docking

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