{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002618561,0.0008848301,0.0008564297,0.0006086972,0.0003717878,0.0005588884,0.001070399,0.0005902245,0.008525241],"category_scores_gemma":[0.0005063817,0.0002927637,0.0008553613,0.0004924353,0.0001576718,0.0002855808,0.0003427478,0.0006031912,0.001671509],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006387225,"about_ca_system_score_gemma":0.0004994727,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001743171,"about_ca_topic_score_gemma":0.003291221,"domain_scores_codex":[0.9998141,0.0000421756,0.00001109984,0.00003702371,0.00005943354,0.00003614806],"domain_scores_gemma":[0.9999261,0.00002826064,0.00001355021,0.000007596447,0.00000952976,0.00001491255],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.003235477,0.001567403,0.006414501,0.001139855,0.0005186991,0.001736395,0.0001916608,0.256007,0.6601077,0.0118348,0.007506783,0.04973981],"study_design_scores_gemma":[0.0007679651,0.003357209,0.002023818,0.00007739673,0.0004501837,0.0009221964,0.0002199659,0.5280215,0.4477037,0.00220563,0.01414977,0.0001007345],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.916211,0.00245967,0.05947906,0.0008852435,0.00008276107,0.0002973992,0.00592126,0.002138142,0.01252545],"genre_scores_gemma":[0.9449595,0.001484212,0.0406308,0.0001385041,0.00000827406,0.0001343875,0.007764888,0.00008511965,0.004794342],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008525241,"threshold_uncertainty_score":0.02851981,"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."}}