{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0008255772,0.0002025825,0.0007090772,0.0001159353,0.00007117755,0.00001124419,0.0004192422,0.0001006803,0.00004407015],"category_scores_gemma":[0.001969101,0.0001079095,0.0002218093,0.0005028869,0.0003559942,0.0001502479,0.0001331096,0.0009203369,7.137302e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002574651,"about_ca_system_score_gemma":0.0007654842,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001084466,"about_ca_topic_score_gemma":0.000207588,"domain_scores_codex":[0.9967459,0.0000832692,0.0008481861,0.0001793678,0.001888696,0.0002546047],"domain_scores_gemma":[0.9978871,0.0001543489,0.000855701,0.0004962776,0.0004120498,0.000194467],"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":[0.001394117,0.0007854318,0.08001521,0.0004786592,0.0001965632,0.00007548444,0.001413982,0.0001083005,0.9141008,0.000003654442,0.0001762017,0.00125164],"study_design_scores_gemma":[0.002235753,0.001681024,0.09206652,0.001652143,0.0001469382,0.0002099864,0.0008827078,0.000003247594,0.9008946,0.00003189904,0.0001171633,0.00007806012],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9966722,0.0001215707,0.00009874974,0.001957476,0.000149758,0.0006270523,0.00008829745,0.000003297923,0.0002815675],"genre_scores_gemma":[0.9991899,0.00005179157,0.0001048763,0.00007812575,0.0004099207,0.000007880411,8.792458e-7,0.00002229128,0.0001343124],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01320619,"threshold_uncertainty_score":0.4400422,"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."}}