Complementarity between in silico and biophysical screening approaches in fragment-based lead discovery against the A2A adenosine receptor

Journal of Chemical Information and Modeling

Volumn 53, Issue 10, 2013, Pages 2701-2714

  Chen, Dan ^a   Ranganathan, Anirudh ^b,c   Ijzerman, Adriaan P ^d   Siegal, Gregg ^a,e   Carlsson, Jens ^b,c  

^a ZoBio BV   (Netherlands)

^b SCIENCE FOR LIFE LABORATORY   (Sweden)

^c STOCKHOLM UNIVERSITY   (Sweden)

^d LEIDEN UNIVERSITY   (Netherlands)

^e LEIDEN UNIVERSITY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL STRUCTURE; DIAGNOSIS; FREE ENERGY; LIGANDS; MOLECULAR DYNAMICS; MOLECULAR MODELING;

ADENOSINE RECEPTOR; CHEMICAL LIBRARIES; COMPLEMENTARY TOOLS; FREE-ENERGY CALCULATIONS; MOLECULAR DYNAMICS SIMULATIONS; PARKINSON'S DISEASE; RADIOLIGAND BINDING; SCREENING APPROACHES;

BIOPHYSICS;

ADENOSINE A2 RECEPTOR AGONIST; ADENOSINE A2 RECEPTOR ANTAGONIST; ADENOSINE A2A RECEPTOR; ANTIINFLAMMATORY AGENT; ANTIPARKINSON AGENT; LIGAND;

ARTICLE; BINDING SITE; CHEMISTRY; COMPUTER INTERFACE; DRUG DEVELOPMENT; HIGH THROUGHPUT SCREENING; HUMAN; KINETICS; MOLECULAR DOCKING; MOLECULAR LIBRARY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROTEIN BINDING; RADIOASSAY; STRUCTURE ACTIVITY RELATION; THERMODYNAMICS;

ADENOSINE A2 RECEPTOR AGONISTS; ADENOSINE A2 RECEPTOR ANTAGONISTS; ANTI-INFLAMMATORY AGENTS; ANTIPARKINSON AGENTS; BINDING SITES; DRUG DISCOVERY; HIGH-THROUGHPUT SCREENING ASSAYS; HUMANS; KINETICS; LIGANDS; MAGNETIC RESONANCE SPECTROSCOPY; MOLECULAR DOCKING SIMULATION; PROTEIN BINDING; RADIOLIGAND ASSAY; RECEPTOR, ADENOSINE A2A; SMALL MOLECULE LIBRARIES; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS; USER-COMPUTER INTERFACE;

EID: 84887035754     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci4003156     Document Type: Article

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