A critical assessment of combined ligand- and structure-based approaches to hERG channel blocker modeling

Journal of Chemical Information and Modeling

Volumn 51, Issue 11, 2011, Pages 2948-2960

  Du Cuny, Lei ^a   Chen, Lu ^a   Zhang, Shuxing ^a,b  

^a UNIVERSITY OF TEXAS MD ANDERSON CANCER CENTER   (United States)

^b UNIVERSITY OF TEXAS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR MODELING;

CARDIAC ACTION POTENTIAL; CHANNEL ACTIVITY; CHANNEL BLOCKERS; CRITICAL ASSESSMENT; INACTIVE COMPOUNDS; MOLECULAR DOCKING; PREDICTIVE CAPACITY; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP MODELING;

COMPUTATIONAL CHEMISTRY;

ANTIARRHYTHMIC AGENT; LIGAND; POTASSIUM CHANNEL BLOCKING AGENT; POTASSIUM CHANNEL HERG;

ALGORITHM; ARTICLE; BINDING SITE; BIOLOGY; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER INTERFACE; DRUG ANTAGONISM; HEART ARRHYTHMIA; HUMAN; IC 50; METABOLISM; METHODOLOGY; PROTEIN BINDING; PROTEIN TERTIARY STRUCTURE; QUANTITATIVE STRUCTURE ACTIVITY RELATION; THERMODYNAMICS;

ALGORITHMS; ANTI-ARRHYTHMIA AGENTS; ARRHYTHMIAS, CARDIAC; BINDING SITES; COMPUTATIONAL BIOLOGY; ETHER-A-GO-GO POTASSIUM CHANNELS; HUMANS; INHIBITORY CONCENTRATION 50; LIGANDS; MODELS, MOLECULAR; POTASSIUM CHANNEL BLOCKERS; PROTEIN BINDING; PROTEIN STRUCTURE, TERTIARY; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS; USER-COMPUTER INTERFACE;

EID: 82355160734     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci200271d     Document Type: Article

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