{"id":"W4401337713","doi":"10.3390/v16081250","title":"Pharmacophore-Assisted Covalent Docking Identifies a Potential Covalent Inhibitor for Drug-Resistant Genotype 3 Variants of Hepatitis C Viral NS3/4A Serine Protease","year":2024,"lang":"en","type":"article","venue":"Viruses","topic":"Hepatitis C virus research","field":"Medicine","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Windsor","funders":"Higher Education Commission, Pakistan; University of Pittsburgh","keywords":"Pharmacophore; NS3; Serine protease; Covalent bond; Docking (animal); Virology; Chemistry; Serine; Genotype; Computational biology; Hepatitis C virus; Biology; Protease; Stereochemistry; Biochemistry; Enzyme; Virus; Medicine; Gene","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":[0.0000949301,0.0003650377,0.0003092581,0.0001412447,0.000141664,0.0003034296,0.000365475,0.0002307563,0.001040086],"category_scores_gemma":[0.0001820817,0.0001161115,0.0003204262,0.0001466919,0.0001627232,0.0001705045,0.0003055501,0.0002364699,0.0001734164],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002755683,"about_ca_system_score_gemma":0.0003015625,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001113047,"about_ca_topic_score_gemma":0.001553489,"domain_scores_codex":[0.9999405,0.00001192867,0.000002159863,0.00001096394,0.00002025588,0.00001412222],"domain_scores_gemma":[0.9999723,0.000008084567,0.000008055914,0.000002961478,0.000004182874,0.000004353015],"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":[0.0007894016,0.0004531281,0.006581077,0.0003983224,0.0001817668,0.00073266,0.00004738045,0.3198264,0.6060516,0.005846611,0.001084552,0.05800717],"study_design_scores_gemma":[0.000123374,0.001375785,0.00326559,0.0000181747,0.0001674485,0.0004493495,0.00004972297,0.7239952,0.2654207,0.0009743482,0.004115029,0.00004530352],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9609194,0.000931819,0.03291109,0.0001345981,0.00002187273,0.00007641954,0.0001387781,0.0002780708,0.004587989],"genre_scores_gemma":[0.9906603,0.0003892794,0.008141409,0.00003268879,0.000002013284,0.00002594876,0.0001175804,0.00001289429,0.000617912],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001113047,"threshold_uncertainty_score":0.003479362,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0411525662993622,"score_gpt":0.353347394815679,"score_spread":0.3121948285163167,"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."}}