Selecting an optimal number of binding site waters to improve virtual screening enrichments against the adenosine A2A receptor

Journal of Chemical Information and Modeling

Volumn 54, Issue 6, 2014, Pages 1737-1746

  Lenselink, Eelke B ^a   Beuming, Thijs ^b   Sherman, Woody ^b   Van Vlijmen, Herman W T ^a   Ijzerman, Adriaan P ^a  

^a LEIDEN UNIVERSITY   (Netherlands)

^b SCHRÖDINGER INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DECISION TREES; MOLECULAR DYNAMICS; MOLECULES; WATER TREATMENT;

EXPERIMENTAL KNOWLEDGE; EXPLICIT WATER MOLECULES; HIGH RESOLUTION CRYSTAL STRUCTURE; HYDROGEN POSITIONS; MOLECULAR DYNAMICS SIMULATIONS; PROTEIN-LIGAND INTERACTIONS; RECEPTOR ANTAGONISTS; WATER OPTIMIZATION;

CRYSTAL STRUCTURE;

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

BINDING SITE; CHEMISTRY; DRUG DESIGN; HUMAN; METABOLISM; MOLECULAR DOCKING;

ADENOSINE A2 RECEPTOR ANTAGONISTS; BINDING SITES; DRUG DESIGN; HUMANS; LIGANDS; MOLECULAR DOCKING SIMULATION; PROTEIN BINDING; RECEPTOR, ADENOSINE A2A; WATER;

EID: 84903312448     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci5000455     Document Type: Article

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