{"id":"W2150373538","doi":"10.1039/c5md00400d","title":"Discovery of trace amine-associated receptor 1 ligands by molecular docking screening against a homology model","year":2015,"lang":"en","type":"article","venue":"MedChemComm","topic":"Receptor Mechanisms and Signaling","field":"Biochemistry, Genetics and Molecular Biology","cited_by":18,"is_retracted":false,"has_abstract":true,"ca_institutions":"Canada Research Chairs; University of Toronto; Toronto Public Health; University of New Brunswick","funders":"National Supercomputer Centre, Linköpings Universitet; Vetenskapsrådet; Stiftelsen för Strategisk Forskning; Canadian Institutes of Health Research; Sven och Lilly Lawskis Fond för Naturvetenskaplig Forskning","keywords":"Docking (animal); Homology modeling; Computational biology; Amine gas treating; Chemistry; Homology (biology); Stereochemistry; Receptor; TRACE (psycholinguistics); Combinatorial chemistry; Biology; Biochemistry; Medicine; Amino acid; Organic chemistry; Philosophy; Enzyme","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004798176,0.0002319959,0.0003329576,0.0000521432,0.00005600864,0.000030499,0.0003072765,0.0002877906,0.000007327753],"category_scores_gemma":[0.0002347226,0.0002296654,0.0001581748,0.000134736,0.00007106199,0.00001327268,0.0001594867,0.0001609223,0.000002352094],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003011517,"about_ca_system_score_gemma":0.00008900295,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002808048,"about_ca_topic_score_gemma":0.000006909204,"domain_scores_codex":[0.9985778,0.00007395378,0.0003590102,0.0003782354,0.0002523907,0.0003585728],"domain_scores_gemma":[0.9991459,0.00001783473,0.0002102748,0.0003447865,0.000149582,0.0001316093],"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":[0.00006702774,0.00010041,0.0002685962,0.00001018931,0.00009177152,0.000003253646,0.000153403,0.004033146,0.9906052,0.00005537727,0.003430849,0.001180724],"study_design_scores_gemma":[0.0009233513,0.0002198812,0.000005309506,0.00003890093,0.00002504046,0.000003387134,0.0002160083,0.008697554,0.9877886,0.0001288939,0.001685265,0.0002677799],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9241663,0.00156077,0.0731774,0.0001243153,0.0001211982,0.0001239876,0.00005668044,0.00002168364,0.0006477305],"genre_scores_gemma":[0.9951845,0.00008440539,0.003249903,0.0002446266,0.00006543805,0.00002016693,0.0004282916,0.00004895599,0.0006737257],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.07101826,"threshold_uncertainty_score":0.9365484,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0176485489867146,"score_gpt":0.2446794523600405,"score_spread":0.2270309033733259,"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."}}