{"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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0006902831,0.0003676668,0.0006444631,0.0005216622,0.0001883644,0.0001764049,0.0002442013,0.0001281619,0.0008173925],"category_scores_gemma":[0.0003874149,0.0003307625,0.0003326398,0.0005471511,0.0002157038,0.0003306933,0.0002156744,0.0003513569,0.0001217857],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003010625,"about_ca_system_score_gemma":0.0006893701,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002111071,"about_ca_topic_score_gemma":0.0002637242,"domain_scores_codex":[0.996479,0.0001795601,0.0009179467,0.0006860364,0.001072719,0.0006647278],"domain_scores_gemma":[0.9984211,0.0001781348,0.0001578663,0.0004771009,0.0004471246,0.0003187252],"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":[0.002820242,0.0005357314,0.003767376,0.004339012,0.0006965387,0.001144173,0.0004442518,0.0000290918,0.9519244,0.0002366642,0.01201702,0.02204547],"study_design_scores_gemma":[0.005151702,0.001187905,0.02560373,0.002532534,0.0007824182,0.00008175073,0.0001012247,0.007138923,0.8628498,0.0002214381,0.09368379,0.0006647187],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9883893,0.003919632,0.0009036568,0.0005476983,0.001430185,0.002879895,0.001422058,0.0002588085,0.0002487989],"genre_scores_gemma":[0.9947548,0.001255273,0.001208166,0.0002699932,0.0007331943,0.0005462907,0.0001098692,0.0001251943,0.0009972431],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.08907457,"threshold_uncertainty_score":0.9999145,"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."}}