{"id":"W2001138984","doi":"10.1021/jm0342414","title":"Structure−Activity Study on a Novel Series of Macrocyclic Inhibitors of the Hepatitis C Virus NS3 Protease Leading to the Discovery of BILN 2061","year":2004,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Hepatitis C virus research","field":"Medicine","cited_by":186,"is_retracted":false,"has_abstract":true,"ca_institutions":"Boehringer Ingelheim (Canada)","funders":"","keywords":"Chemistry; NS3; Protease; Moiety; Carbamate; Structure–activity relationship; Stereochemistry; Protease inhibitor (pharmacology); Hepatitis C virus; Bioavailability; Enzyme inhibitor; Potency; Serine protease; Chemical synthesis; Substituent; Drug discovery; Biochemistry; Enzyme; Pharmacology; Virus; In vitro; Virology","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":[0.0001974341,0.0005040846,0.0005617378,0.0004346446,0.0002088154,0.0002283386,0.0003077695,0.000208721,0.001853229],"category_scores_gemma":[0.0001845697,0.0001463688,0.0002148238,0.0002169652,0.0002199328,0.0001620359,0.0001730922,0.0003311741,0.0004027209],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000253329,"about_ca_system_score_gemma":0.000351886,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0009739794,"about_ca_topic_score_gemma":0.00271037,"domain_scores_codex":[0.9999183,0.00001812718,0.000006495317,0.00001482681,0.00002164602,0.00002055223],"domain_scores_gemma":[0.9999034,0.00001358174,0.00001887663,0.000005729437,0.00001399817,0.00004440718],"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":[0.002275689,0.0008814157,0.001437833,0.0003517617,0.00004549082,0.0005039696,0.00008890919,0.001984223,0.9646623,0.0001889169,0.0003927166,0.02718675],"study_design_scores_gemma":[0.002454113,0.07695682,0.02455651,0.00008080726,0.0002938566,0.002865859,0.00006723261,0.004354439,0.8727232,0.0001284256,0.01544131,0.00007745432],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9878727,0.005864386,0.001375544,0.0001410761,0.00003245255,0.0003075182,0.0007135698,0.00009306268,0.003599675],"genre_scores_gemma":[0.9851853,0.006082976,0.003085515,0.0001760214,0.00002907753,0.0001457101,0.001974927,0.00001441034,0.003306177],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001853229,"threshold_uncertainty_score":0.006199658,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02446178973758568,"score_gpt":0.3161454295746133,"score_spread":0.2916836398370277,"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."}}