A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2681-6 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2681-6 | ||
| 245 | 0 | 2 | |a A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions |h [Elektronische Daten] |c [Zhuo Yang, Yingtao Liu, Zhaoqiang Chen, Zhijian Xu, Jiye Shi, Kaixian Chen, Weiliang Zhu] |
| 520 | 3 | |a A quantum mechanics-based scoring function for halogen bonding interaction, namely XBScoreQM, 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 −4kcal mol−1. With a diverse set of proteins complexed with halogenated ligands, a systematic evaluation demonstrates the integrative advantage of XBScoreQM 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. Graphical Abstract Derived halogen bonding interaction energy landscape | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Halogen bonding |2 nationallicence | |
| 690 | 7 | |a σ-hole |2 nationallicence | |
| 690 | 7 | |a Protein-ligand interaction |2 nationallicence | |
| 690 | 7 | |a Quantum mechanics |2 nationallicence | |
| 690 | 7 | |a Scoring function |2 nationallicence | |
| 700 | 1 | |a Yang |D Zhuo |u Drug Discovery and Design Center, Key Laboratory of Receptor Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, 201203, Shanghai, China |4 aut | |
| 700 | 1 | |a Liu |D Yingtao |u Drug Discovery and Design Center, Key Laboratory of Receptor Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, 201203, Shanghai, China |4 aut | |
| 700 | 1 | |a Chen |D Zhaoqiang |u Drug Discovery and Design Center, Key Laboratory of Receptor Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, 201203, Shanghai, China |4 aut | |
| 700 | 1 | |a Xu |D Zhijian |u Drug Discovery and Design Center, Key Laboratory of Receptor Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, 201203, Shanghai, China |4 aut | |
| 700 | 1 | |a Shi |D Jiye |u Informatics Department, UCB Pharma, 216 Bath Road, SL1 4EN, Slough, UK |4 aut | |
| 700 | 1 | |a Chen |D Kaixian |u Drug Discovery and Design Center, Key Laboratory of Receptor Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, 201203, Shanghai, China |4 aut | |
| 700 | 1 | |a Zhu |D Weiliang |u Drug Discovery and Design Center, Key Laboratory of Receptor Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, 201203, Shanghai, China |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/6(2015-06-01), 1-21 |x 1610-2940 |q 21:6<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2681-6 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2681-6 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Yang |D Zhuo |u Drug Discovery and Design Center, Key Laboratory of Receptor Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, 201203, Shanghai, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Liu |D Yingtao |u Drug Discovery and Design Center, Key Laboratory of Receptor Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, 201203, Shanghai, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Chen |D Zhaoqiang |u Drug Discovery and Design Center, Key Laboratory of Receptor Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, 201203, Shanghai, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Xu |D Zhijian |u Drug Discovery and Design Center, Key Laboratory of Receptor Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, 201203, Shanghai, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Shi |D Jiye |u Informatics Department, UCB Pharma, 216 Bath Road, SL1 4EN, Slough, UK |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Chen |D Kaixian |u Drug Discovery and Design Center, Key Laboratory of Receptor Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, 201203, Shanghai, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Zhu |D Weiliang |u Drug Discovery and Design Center, Key Laboratory of Receptor Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, 201203, Shanghai, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/6(2015-06-01), 1-21 |x 1610-2940 |q 21:6<1 |1 2015 |2 21 |o 894 | ||