Water network perturbation in ligand binding: Adenosine A2A antagonists as a case study

Journal of Chemical Information and Modeling

Volumn 53, Issue 7, 2013, Pages 1700-1713

  Bortolato, Andrea ^a   Tehan, Ben G ^a   Bodnarchuk, Michael S ^b   Essex, Jonathan W ^b   Mason, Jonathan S ^a  

^a Heptares Therapeutics Ltd   (United Kingdom)

^b UNIVERSITY OF SOUTHAMPTON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CLASSIFICATION (OF INFORMATION); FORECASTING; FREE ENERGY; LEARNING SYSTEMS; LIGANDS; MOLECULES; MONTE CARLO METHODS;

COMPUTATIONAL EVALUATION; COMPUTATIONAL TECHNIQUE; GRAND CANONICAL MONTE CARLO SIMULATION; LINEAR COMBINATIONS; MACHINE LEARNING TECHNIQUES; PROBABILISTIC CLASSIFICATION; RECEPTOR ANTAGONISTS; RELATIVE FREE ENERGY;

BINDING ENERGY;

ADENOSINE A2 RECEPTOR ANTAGONIST; ADENOSINE A2A RECEPTOR; LIGAND; PROTEIN BINDING; WATER;

ALGORITHM; CHEMICAL STRUCTURE; CHEMISTRY; KINETICS; METABOLISM; MONTE CARLO METHOD; PROBABILITY; PROTEIN CONFORMATION; THERMODYNAMICS; ARTICLE; PROTEIN BINDING;

ADENOSINE A2 RECEPTOR ANTAGONISTS; ALGORITHMS; KINETICS; LIGANDS; MODELS, MOLECULAR; MONTE CARLO METHOD; PROBABILITY; PROTEIN BINDING; PROTEIN CONFORMATION; RECEPTOR, ADENOSINE A2A; THERMODYNAMICS; WATER;

EID: 84880564425     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci4001458     Document Type: Article

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