{"id":"W2162439863","doi":"10.1111/j.1747-0285.2012.01390.x","title":"Comparison of Dynamics of Extracellular Accesses to the β<sub>1</sub> and β<sub>2</sub> Adrenoceptors Binding Sites Uncovers the Potential of Kinetic Basis of Antagonist Selectivity","year":2012,"lang":"en","type":"article","venue":"Chemical Biology & Drug Design","topic":"Receptor Mechanisms and Signaling","field":"Biochemistry, Genetics and Molecular Biology","cited_by":20,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"National Institute of General Medical Sciences; Queen's University; Queen's University Belfast; Royal Society","keywords":"Chemistry; Molecular dynamics; Selectivity; Ligand (biochemistry); Biophysics; Extracellular; Antagonist; Functional selectivity; Receptor; Hydrogen bond; Stereochemistry; G protein-coupled receptor; Molecule; Biochemistry; Computational chemistry; Biology","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0006680398,0.0002290321,0.0004862268,0.0000591787,0.00008092772,0.00000829248,0.0003619031,0.0002561271,0.000009339887],"category_scores_gemma":[0.0002103447,0.0001568489,0.0001571588,0.0002335094,0.0004692775,0.000009159588,0.0001992405,0.0001611812,7.552665e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001963287,"about_ca_system_score_gemma":0.00005630537,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0000206698,"about_ca_topic_score_gemma":0.000007914968,"domain_scores_codex":[0.9984463,0.0002489876,0.0005174149,0.0003092552,0.0001452486,0.0003327442],"domain_scores_gemma":[0.9987859,0.0002406095,0.0004275963,0.000306613,0.0001519452,0.00008735581],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0002051847,0.0001534353,0.008833811,0.00006841019,0.00013107,1.293776e-7,0.0001759703,0.000199368,0.9868473,0.00008728685,0.0001385022,0.0031595],"study_design_scores_gemma":[0.0002418839,0.0002245998,0.0003100109,0.00002595513,0.0001224809,0.000004298867,0.0003248779,0.0003516077,0.9981291,0.00007368562,0.00003328304,0.0001582647],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9796673,0.001809164,0.01793726,0.00007487183,0.0001320902,0.0002921268,0.0000718214,0.000005365584,0.00001000973],"genre_scores_gemma":[0.9987158,0.0002848945,0.0007535834,0.00001668319,0.00009191644,0.00001234009,0.0001016758,0.00002091576,0.000002150356],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01904855,"threshold_uncertainty_score":0.6396112,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01442491359986289,"score_gpt":0.2564674108209572,"score_spread":0.2420424972210943,"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."}}