Strategies for improved modeling of GPCR-drug complexes: Blind predictions of serotonin receptors bound to ergotamine

Journal of Chemical Information and Modeling

Volumn 54, Issue 7, 2014, Pages 2004-2021

  Rodríguez, David ^a,b   Ranganathan, Anirudh ^a,b   Carlsson, Jens ^a,b  

^a STOCKHOLM UNIVERSITY   (Sweden)

^b Linköping University   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

ALKALOIDS; BINDING ENERGY; BINDING SITES; COMPLEXATION; CRYSTAL ATOMIC STRUCTURE; DOCKS; HYDRAULIC STRUCTURES; LIGANDS; MOLECULAR MODELING;

ATOMIC RESOLUTION STRUCTURES; COMPUTER AIDED DRUG DESIGN; CRYSTALLOGRAPHIC STRUCTURE; EXTRACELLULAR LOOPS; G PROTEIN COUPLED RECEPTORS; LIGAND RECOGNITION; SEROTONIN RECEPTORS; STRUCTURE BASED DRUG DESIGNS;

STRUCTURAL DESIGN;

ERGOTAMINE; LIGAND; PROTEIN BINDING; SEROTONIN RECEPTOR;

CHEMISTRY; DRUG DESIGN; HUMAN; METABOLISM; MOLECULAR DOCKING; PROTEIN CONFORMATION; SEQUENCE HOMOLOGY; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

CRYSTALLOGRAPHY, X-RAY; DRUG DESIGN; ERGOTAMINE; HUMANS; LIGANDS; MOLECULAR DOCKING SIMULATION; PROTEIN BINDING; PROTEIN CONFORMATION; RECEPTORS, SEROTONIN; SEQUENCE HOMOLOGY, AMINO ACID; THERMODYNAMICS;

EID: 84905014930     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci5002235     Document Type: Article

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