{"id":"W3108778136","doi":"10.3390/biom10121634","title":"Structure-Based Virtual Screening of Ultra-Large Library Yields Potent Antagonists for a Lipid GPCR","year":2020,"lang":"en","type":"article","venue":"Biomolecules","topic":"Receptor Mechanisms and Signaling","field":"Biochemistry, Genetics and Molecular Biology","cited_by":39,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University; Université de Sherbrooke","funders":"","keywords":"Virtual screening; G protein-coupled receptor; Antagonist; Ligand efficiency; Computational biology; Chemistry; Receptor; Ligand (biochemistry); Docking (animal); Pharmacology; Drug discovery; Stereochemistry; Medicine; Biochemistry; Biology","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00006018116,0.0001854875,0.0002004192,0.00003576799,0.00007738162,0.00003454715,0.0002311828,0.0001824578,0.00008516191],"category_scores_gemma":[0.00006116,0.0001717244,0.0001943733,0.00009780665,0.00005636374,0.000006208129,0.00005660914,0.00006061362,0.000001200331],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000002622772,"about_ca_system_score_gemma":0.00008011377,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000004112364,"about_ca_topic_score_gemma":0.000001568529,"domain_scores_codex":[0.9989392,0.00003971748,0.0002569388,0.0003646935,0.0001362798,0.0002632418],"domain_scores_gemma":[0.9994975,0.00001624611,0.0001188636,0.0001855908,0.00004645803,0.000135283],"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":[0.0003181607,0.00003500944,0.0001819464,0.00005280952,0.00005064835,0.000002577737,0.00004149968,0.0001243265,0.9950591,0.0007508196,0.001209602,0.002173547],"study_design_scores_gemma":[0.0008659651,0.0009100574,0.00004202574,0.0000230416,0.00002100241,0.000002206784,0.0001132376,0.001070507,0.9809559,0.00003457326,0.01575256,0.0002088988],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.4630033,0.0006034437,0.5340118,0.0009631047,0.0001816459,0.0003565017,0.0007348149,0.00003973513,0.0001055763],"genre_scores_gemma":[0.9810867,0.00002682225,0.01649151,0.001335193,0.0003665314,0.0000115248,0.0006062565,0.00004303431,0.00003240469],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.5180834,"threshold_uncertainty_score":0.7002718,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01410635034397305,"score_gpt":0.2328977621259575,"score_spread":0.2187914117819845,"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."}}