{"id":"W2465203803","doi":"10.1021/acs.jmedchem.6b00541","title":"Discovery of Novel Thiophene-Based, Thumb Pocket 2 Allosteric Inhibitors of the Hepatitis C NS5B Polymerase with Improved Potency and Physicochemical Profiles","year":2016,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Hepatitis C virus research","field":"Medicine","cited_by":12,"is_retracted":false,"has_abstract":true,"ca_institutions":"Vertex Pharmaceuticals (Canada)","funders":"","keywords":"NS5B; Allosteric regulation; Chemistry; Polymerase; Potency; Hepatitis C virus; NS5A; Biochemistry; Stereochemistry; Pharmacology; Virology; Enzyme; Virus; In vitro; Hepacivirus; Biology; Genotype","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":[0.000263643,0.0005291707,0.000454583,0.0003057655,0.000139689,0.0002933782,0.0003267253,0.0002648768,0.001607837],"category_scores_gemma":[0.0001957327,0.0001634681,0.0002401105,0.0002088371,0.00017185,0.000254215,0.0002585307,0.0004920581,0.0003446496],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002192843,"about_ca_system_score_gemma":0.0002699961,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004593267,"about_ca_topic_score_gemma":0.001673674,"domain_scores_codex":[0.9999226,0.00001696876,0.000004972323,0.00001149475,0.0000207145,0.00002311874],"domain_scores_gemma":[0.999948,0.000008192399,0.00001273567,0.00000483436,0.00000953908,0.00001669497],"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":[0.0006896364,0.0004993054,0.0004643522,0.0003366031,0.00005955828,0.000655252,0.0001361541,0.004136958,0.9325457,0.001330822,0.0008904741,0.05825508],"study_design_scores_gemma":[0.001570463,0.01664549,0.007167594,0.00009003308,0.0002081416,0.002383684,0.00009910102,0.01404787,0.9296692,0.000663945,0.02735343,0.0001010192],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9670587,0.009124101,0.01345847,0.0003055549,0.00008486473,0.0005090539,0.0006708835,0.0003066016,0.008481915],"genre_scores_gemma":[0.9753994,0.007485746,0.01117537,0.0003401804,0.00003911013,0.0001536567,0.0006025515,0.00002864189,0.004775311],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001607837,"threshold_uncertainty_score":0.005378723,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01054471017641486,"score_gpt":0.2527909946857962,"score_spread":0.2422462845093813,"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."}}