Studying protein-ligand interactions by integrating data science with mechanism-based modeling

被引:0
作者
Xie, Lei [1 ]
机构
[1] CUNY, Hunter Coll, New York, NY 10021 USA
来源
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2017年 / 254卷
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
83
引用
收藏
页数:1
相关论文
共 50 条
[41]   A quantum chemical interaction energy dataset for accurately modeling protein-ligand interactions [J].
Spronk, Steven A. ;
Glick, Zachary L. ;
Metcalf, Derek P. ;
Sherrill, C. David ;
Cheney, Daniel L. .
SCIENTIFIC DATA, 2023, 10 (01)
[42]   MOLECULAR MODELING AND QUANTITATIVE STRUCTURE-ACTIVITY-RELATIONSHIPS OF PROTEIN-LIGAND INTERACTIONS [J].
BLANEY, JM .
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1984, 188 (AUG) :12-CHED
[43]   Modeling Membrane Protein-Ligand Binding Interactions: The Human Purinergic Platelet Receptor [J].
Greene, D'Artagnan ;
Botello-Smith, Wesley M. ;
Follmer, Alec ;
Xiao, Li ;
Lambros, Eleftherios ;
Luo, Ray .
JOURNAL OF PHYSICAL CHEMISTRY B, 2016, 120 (48) :12293-12304
[44]   A quantum chemical interaction energy dataset for accurately modeling protein-ligand interactions [J].
Steven A. Spronk ;
Zachary L. Glick ;
Derek P. Metcalf ;
C. David Sherrill ;
Daniel L. Cheney .
Scientific Data, 10
[45]   A polarizable force field and continuum solvation methodology for modeling of protein-ligand interactions [J].
Maple, JR ;
Cao, YX ;
Damm, WG ;
Halgren, TA ;
Kaminski, GA ;
Zhang, LY ;
Friesner, RA .
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2005, 1 (04) :694-715
[46]   Binding affinity prediction for protein-ligand complex using deep attention mechanism based on intermolecular interactions [J].
Seo, Sangmin ;
Choi, Jonghwan ;
Park, Sanghyun ;
Ahn, Jaegyoon .
BMC BIOINFORMATICS, 2021, 22 (01)
[47]   A High-Quality Data Set of Protein-Ligand Binding Interactions Via Comparative Complex Structure Modeling [J].
Li, Xuelian ;
Shen, Cheng ;
Zhu, Hui ;
Yang, Yujian ;
Wang, Qing ;
Yang, Jincai ;
Huang, Niu .
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2024, 64 (07) :2454-2466
[48]   Scoring Functions for Prediction of Protein-Ligand Interactions [J].
Wang, Jui-Chih ;
Lin, Jung-Hsin .
CURRENT PHARMACEUTICAL DESIGN, 2013, 19 (12) :2174-2182
[49]   Analysis of protein-ligand interactions by fluorescence polarization [J].
Rossi, Ana M. ;
Taylor, Colin W. .
NATURE PROTOCOLS, 2011, 6 (03) :365-387
[50]   Quantum computational quantification of protein-ligand interactions [J].
Kirsopp, Josh J. M. ;
Di Paola, Cono ;
Manrique, David Zsolt ;
Krompiec, Michal ;
Greene-Diniz, Gabriel ;
Guba, Wolfgang ;
Meyder, Agnes ;
Wolf, Detlef ;
Strahm, Martin ;
Ramo, David Munoz .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2022, 122 (22)