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Title: Towards fully automated high performance computing drug discovery: A massively parallel virtual screening pipeline for docking and MM/GBSA rescoring to improve enrichment

Authors:
; ;
Publication Date:
OSTI Identifier:
1212840
Report Number(s):
LLNL-JRNL-642881
DOE Contract Number:
DE-AC52-07NA27344
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Information and Modeling, na, na, December 20, 2013, pp. 324-337
Research Org:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
59 BASIC BIOLOGICAL SCIENCES; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 97 MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE