Molecular dynamics-based virtual screening: Accelerating the drug discovery process by high-performance computing

Journal of Chemical Information and Modeling

Volumn 53, Issue 10, 2013, Pages 2757-2764

  Ge, Hu ^a   Wang, Yu ^a   Li, Chanjuan ^a   Chen, Nanhao ^a   Xie, Yufang ^a   Xu, Mengyan ^a   He, Yingyan ^a   Gu, Xinchun ^a   Wu, Ruibo ^a   Gu, Qiong ^a   Zeng, Liang ^b   Xu, Jun ^a  

^a SUN YAT SEN UNIVERSITY   (China)

^b NATIONAL UNIVERSITY OF DEFENSE TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL ENGINEERING; CHEMISTRY;

COMMUNICATION COST; COMPOUND LIBRARIES; DRUG DISCOVERY PROCESS; HIGH PERFORMANCE COMPUTING; HIGH PERFORMANCE COMPUTING (HPC); STATE OF THE ART; STRATEGIC TECHNOLOGIES; VIRTUAL SCREENING;

MOLECULAR DYNAMICS;

HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE; HUMAN IMMUNODEFICIENCY VIRUS PROTEINASE INHIBITOR; LIGAND; PEROXISOME PROLIFERATOR ACTIVATED RECEPTOR ALPHA; SIALIDASE;

ALGORITHM; ARTICLE; ARTIFICIAL INTELLIGENCE; BINDING SITE; CHEMICAL DATABASE; CHEMISTRY; COMPUTER INTERFACE; DRUG ANTAGONISM; DRUG DEVELOPMENT; ECONOMICS; EQUIPMENT; HIGH THROUGHPUT SCREENING; HUMAN; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR LIBRARY; PROTEIN BINDING; PROTEIN DATABASE; STRUCTURE ACTIVITY RELATION; THERMODYNAMICS;

ALGORITHMS; ARTIFICIAL INTELLIGENCE; BINDING SITES; DATABASES, CHEMICAL; DATABASES, PROTEIN; DRUG DISCOVERY; HIGH-THROUGHPUT SCREENING ASSAYS; HIV PROTEASE; HIV PROTEASE INHIBITORS; HUMANS; LIGANDS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; NEURAMINIDASE; PPAR ALPHA; PROTEIN BINDING; SMALL MOLECULE LIBRARIES; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS; USER-COMPUTER INTERFACE;

EID: 84887043744     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci400391s     Document Type: Article

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