An automated docking protocol for hERG channel blockers

Journal of Chemical Information and Modeling

Volumn 53, Issue 1, 2013, Pages 159-175

  Di Martino, Giovanni Paolo ^a   Masetti, Matteo ^a   Ceccarini, Luisa ^a   Cavalli, Andrea ^a,b   Recanatini, Maurizio ^a  

^a UNIVERSITY OF BOLOGNA   (Italy)

^b ISTITUTO ITALIANO DI TECNOLOGIA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMISTRY;

AUTOMATED DOCKING; CONFIGURATIONAL ENTROPY; INTRINSIC SYMMETRIES; MULTIPLE RECEPTORS; PROTEIN CONFORMATION; STANDARD PROCEDURES; STRUCTURAL FEATURE; STRUCTURE ACTIVITY RELATIONSHIPS;

CHEMICAL ENGINEERING;

ERG1 POTASSIUM CHANNEL; POTASSIUM CHANNEL BLOCKING AGENT; POTASSIUM CHANNEL HERG; SOLVENT;

ARTICLE; AUTOMATION; CHEMISTRY; DRUG ANTAGONISM; HUMAN; METABOLISM; METHODOLOGY; MOLECULAR DOCKING; PROTEIN CONFORMATION; STRUCTURE ACTIVITY RELATION; THERMODYNAMICS;

AUTOMATION; ETHER-A-GO-GO POTASSIUM CHANNELS; HUMANS; MOLECULAR DOCKING SIMULATION; POTASSIUM CHANNEL BLOCKERS; PROTEIN CONFORMATION; SOLVENTS; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

MLCS; MLOWN;

EID: 84873054945     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci300326d     Document Type: Article

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