{"id":"W2025142361","doi":"10.1021/jp2022049","title":"Computational Study of the Binding Modes of Caffeine to the Adenosine A<sub>2A</sub>Receptor","year":2011,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"Adenosine and Purinergic Signaling","field":"Biochemistry, Genetics and Molecular Biology","cited_by":18,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"","keywords":"Caffeine; Adenosine receptor; Chemistry; Molecule; Binding energy; Adenosine A2A receptor; Adenosine; Receptor; Biophysics; Computational chemistry; Stereochemistry; Biochemistry; Organic chemistry; Endocrinology; Biology; Physics","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004214867,0.0007368009,0.00105314,0.0004811645,0.001003853,0.0006072038,0.001138604,0.0009860134,0.002695211],"category_scores_gemma":[0.001253106,0.0004214075,0.0008133232,0.0005484978,0.0006014179,0.000403865,0.0004740301,0.0009274026,0.0002186941],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001427291,"about_ca_system_score_gemma":0.002444146,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.02483817,"about_ca_topic_score_gemma":0.02183608,"domain_scores_codex":[0.9998915,0.00003140752,0.000005117747,0.00001748885,0.00002109816,0.00003333933],"domain_scores_gemma":[0.999507,0.0003265062,0.00003281589,0.00001949021,0.00005893913,0.00005534306],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0004694409,0.0001613871,0.003782124,0.0001842009,0.0001580005,0.0003208562,0.00007499973,0.9801365,0.005066303,0.004424023,0.0009146951,0.004307464],"study_design_scores_gemma":[0.00009056816,0.00009738624,0.0009317708,0.000009192147,0.00003619357,0.00001847394,0.00005502417,0.9966862,0.0009983726,0.0007679057,0.0002987343,0.0000103009],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9861823,0.0003634006,0.006569339,0.0004042253,0.00003371565,0.00005449327,0.0007401736,0.0001390115,0.005513234],"genre_scores_gemma":[0.9832646,0.0003164475,0.01414366,0.0001895364,0.00002161171,0.0001945848,0.0009414063,0.00005850938,0.0008696237],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02483817,"threshold_uncertainty_score":0.04938722,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01539684945135229,"score_gpt":0.2389104940716401,"score_spread":0.2235136446202879,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}