Hydration site thermodynamics explain SARs for triazolylpurines analogues binding to the A2A receptor

ACS Medicinal Chemistry Letters

Volumn 1, Issue 4, 2010, Pages 160-164

  Higgs, Christopher ^a   Beuming, Thijs ^a   Sherman, Woody ^a  

^a SCHRÖDINGER INC   (United States)

Author keywords

A2A adenosine receptor; antagonist; binding energy; desolvation; GPCR; WaterMap

Indexed keywords

ADENOSINE A2A RECEPTOR; ADENOSINE A2A RECEPTOR ANTAGONIST; G PROTEIN COUPLED RECEPTOR; PURINE DERIVATIVE; TRIAZOLYLPURINE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; BINDING SITE; HYDRATION; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTEIN BINDING; RECEPTOR BINDING; STRUCTURE ACTIVITY RELATION; THERMODYNAMICS;

EID: 77955869797     PISSN: None     EISSN: 19485875     Source Type: Journal    
DOI: 10.1021/ml100008s     Document Type: Article

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