title: A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions.
abstract: A quantum mechanics-based scoring function for halogen bonding interaction, namely XBScore(QM), is developed based on 18,135 sets of geometrical and energetical parameters optimized at M06-2X/aug-cc-pVDZ level. Applying the function on typical halogen bonding systems from Protein Data Bank demonstrates its strong ability of predicting halogen bonding as attractive interaction with strength up to -4 kcal mol(-1). With a diverse set of proteins complexed with halogenated ligands, a systematic evaluation demonstrates the integrative advantage of XBScore(QM) over 12 other scoring functions on halogen bonding in four aspects, viz. pseudo docking power, ranking power, scoring power, and genuine docking power. Thus, this study not only provides a practicable scoring function of halogen bonding for high throughput virtual screening, but also serves as a benchmark for evaluating the performance of current scoring functions on characterizing halogen bonding.
authors.affiliation: Drug Discovery and Design Center, Key Laboratory of Receptor Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai, 201203, China, zhuo.yang@sibcb.ac.cn.
authors.forename: Zhuo
authors.initials: Z
authors.lastname: Yang
authors.forename: Yingtao
authors.initials: Y
authors.lastname: Liu
authors.forename: Zhaoqiang
authors.initials: Z
authors.lastname: Chen
authors.forename: Zhijian
authors.initials: Z
authors.lastname: Xu
authors.forename: Jiye
authors.initials: J
authors.lastname: Shi
authors.forename: Kaixian
authors.initials: K
authors.lastname: Chen
authors.forename: Weiliang
authors.initials: W
authors.lastname: Zhu
mesh_terms: D000465:Algorithms; D006219:Halogens / Q000737:chemistry*; D008024:Ligands; D015394:Molecular Structure; D011485:Protein Binding; D011506:Proteins / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D006219:Halogens; D008024:Ligands; D011506:Proteins