Assessing hERG pore models as templates for drug docking using published experimental constraints: The inactivated state in the context of drug block

Journal of Chemical Information and Modeling

Volumn 54, Issue 2, 2014, Pages 601-612

  Dempsey, Christopher E ^a   Wright, Dominic ^a   Colenso, Charlotte K ^a   Sessions, Richard B ^a   Hancox, Jules C ^a  

^a UNIVERSITY OF BRISTOL   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CRYSTAL STRUCTURE;

AROMATIC SIDE CHAINS; COMPUTATIONAL DOCKINGS; HOMOLOGY MODELS; INACTIVATED STATE; INACTIVATION GATING; LONG QT SYNDROME; OPTIMAL ARRANGEMENT; STRUCTURAL CONSTRAINTS;

DRUG INTERACTIONS;

DRUG; HALOPERIDOL; POTASSIUM CHANNEL BLOCKING AGENT; POTASSIUM CHANNEL HERG; QUATERNARY AMMONIUM DERIVATIVE;

AMINO ACID SEQUENCE; ARTICLE; CHEMISTRY; DRUG ANTAGONISM; HUMAN; METABOLISM; MOLECULAR DOCKING; MOLECULAR GENETICS; POROSITY; PROTEIN CONFORMATION; SEQUENCE HOMOLOGY;

AMINO ACID SEQUENCE; ETHER-A-GO-GO POTASSIUM CHANNELS; HALOPERIDOL; HUMANS; MOLECULAR DOCKING SIMULATION; MOLECULAR SEQUENCE DATA; PHARMACEUTICAL PREPARATIONS; POROSITY; POTASSIUM CHANNEL BLOCKERS; PROTEIN CONFORMATION; QUATERNARY AMMONIUM COMPOUNDS; SEQUENCE HOMOLOGY, AMINO ACID;

EID: 84894677683     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci400707h     Document Type: Article

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