Toward fully automated high performance computing drug discovery: A massively parallel virtual screening pipeline for docking and molecular mechanics/generalized born surface area rescoring to improve enrichment

Journal of Chemical Information and Modeling

Volumn 54, Issue 1, 2014, Pages 324-337

  Zhang, Xiaohua ^a   Wong, Sergio E ^a   Lightstone, Felice C ^a  

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; COMPUTATION THEORY; ENZYMES; LIGANDS; MOLECULAR MECHANICS;

COMPREHENSIVE EVALUATION; COMPUTATIONAL EXPENSE; DATABASE SCREENINGS; DOCKING CALCULATIONS; HIGH PERFORMANCE COMPUTING; HIGH PERFORMANCE COMPUTING (HPC); IN-SILICO SCREENING; RECEIVER OPERATING CHARACTERISTICS;

PIPELINES;

LIGAND; PROTEIN;

BINDING SITE; BIOLOGY; CHEMICAL DATABASE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER AIDED DESIGN; COMPUTER INTERFACE; COMPUTER PROGRAM; DRUG DATABASE; DRUG DEVELOPMENT; DRUG SCREENING; HIGH THROUGHPUT SCREENING; HUMAN; METABOLISM; MOLECULAR DYNAMICS; PROCEDURES; STATISTICS AND NUMERICAL DATA; X RAY CRYSTALLOGRAPHY;

BINDING SITES; COMPUTATIONAL BIOLOGY; COMPUTER-AIDED DESIGN; CRYSTALLOGRAPHY, X-RAY; DATABASES, CHEMICAL; DATABASES, PHARMACEUTICAL; DRUG DISCOVERY; DRUG EVALUATION, PRECLINICAL; HIGH-THROUGHPUT SCREENING ASSAYS; HUMANS; LIGANDS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; PROTEINS; SOFTWARE; USER-COMPUTER INTERFACE;

EID: 84893388298     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci4005145     Document Type: Article

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