An Automated Strategy for Binding-Pose Selection and Docking Assessment in Structure-Based Drug Design

Journal of Chemical Information and Modeling

Volumn 56, Issue 1, 2016, Pages 54-72

  Ballante, Flavio ^a   Marshall, Garland R ^a  

^a WASHINGTON UNIVERSITY SCHOOL OF MEDICINE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; DOCKS; EXTRAPOLATION; HYDRAULIC STRUCTURES; MOLECULAR MODELING;

DOCKING PROCEDURES; MOLECULAR DOCKING; PREDICTIVE CAPABILITIES; ROOT MEAN SQUARE DEVIATIONS; SCORING FUNCTIONS; STRUCTURE BASED DRUG DESIGNS; THERAPEUTIC TARGETS; VIRTUAL SCREENING;

DESIGN;

HISTONE DEACETYLASE; HISTONE DEACETYLASE INHIBITOR; ISOENZYME;

ANTAGONISTS AND INHIBITORS; AUTOMATION; CHEMISTRY; DISCRIMINANT ANALYSIS; DRUG DESIGN; HUMAN; METABOLISM; MOLECULAR DOCKING; PROTEIN CONFORMATION;

AUTOMATION; DISCRIMINANT ANALYSIS; DRUG DESIGN; HISTONE DEACETYLASE INHIBITORS; HISTONE DEACETYLASES; HUMANS; ISOENZYMES; MOLECULAR DOCKING SIMULATION; PROTEIN CONFORMATION;

EID: 84955594985     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/acs.jcim.5b00603     Document Type: Article

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