A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions
文献类型：期刊论文
| 作者 | Yang, Z; Liu, YT; Chen, ZQ; Xu, ZJ; Shi, JY; Chen, KX; Zhu, WL |
| 刊名 | JOURNAL OF MOLECULAR MODELING
 |
| 出版日期 | 2015 |
| 卷号 | 21期号:6页码:138-138 |
| 关键词 | Halogen bonding sigma-hole Protein-ligand interaction Quantum mechanics Scoring function |
| 通讯作者 | Zhu, WL (reprint author), Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, Key Lab Receptor Res, 555 Zuchongzhi Rd, Shanghai 201203, Peoples R China.,zhuo.yang@sibcb.ac.cn ; ytliu@mail.shcnc.ac.cn ; wlzhu@mail.shcnc.ac.cn |
| 英文摘要 | 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 atM06-2X/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 kcalmol(-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. |
| 学科主题 | Biochemistry & Molecular Biology; Biophysics; Chemistry; Computer Science |
| 类目[WOS] | Biochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications |
| 关键词[WOS] | HIV-1 REVERSE-TRANSCRIPTASE ; RATIONAL DRUG DESIGN ; BINDING AFFINITIES ; FORCE-FIELD ; NONCOVALENT INTERACTIONS ; MOLECULAR-INTERACTIONS ; NONNUCLEOSIDE INHIBITORS ; DENSITY FUNCTIONALS ; GENETIC ALGORITHM ; ACCURATE DOCKING |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000355953200025 |
| 版本 | 出版稿 |
| 源URL | [http://202.127.25.143/handle/331003/70]  |
| 专题 | 上海生化细胞研究所_上海生科院生化细胞研究所 |
| 推荐引用方式 GB/T 7714 | Yang, Z,Liu, YT,Chen, ZQ,et al. A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions[J]. JOURNAL OF MOLECULAR MODELING,2015,21(6):138-138. |
| APA | Yang, Z.,Liu, YT.,Chen, ZQ.,Xu, ZJ.,Shi, JY.,...&Zhu, WL.(2015).A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions.JOURNAL OF MOLECULAR MODELING,21(6),138-138. |
| MLA | Yang, Z,et al."A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions".JOURNAL OF MOLECULAR MODELING 21.6(2015):138-138. |
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