{"id":"W4400687157","doi":"10.20944/preprints202407.1116.v1","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":"preprint","venue":"Preprints.org","topic":"Hepatitis C virus research","field":"Medicine","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Windsor","funders":"","keywords":"NS3; Pharmacophore; Virtual screening; Docking (animal); Serine protease; Chemistry; Catalytic triad; Hepatitis C virus; Serine; Covalent bond; Virology; Biochemistry; Protease; Biology; Virus; Enzyme; Medicine","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":[0.0001028221,0.0003905153,0.000334467,0.0001490495,0.0001550527,0.0003542404,0.0003698778,0.000258543,0.001402488],"category_scores_gemma":[0.0002054693,0.0001292591,0.0003371549,0.0001466261,0.0001598081,0.0001656632,0.0003370572,0.0002491883,0.0002323851],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002838282,"about_ca_system_score_gemma":0.0003049608,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001321736,"about_ca_topic_score_gemma":0.001647871,"domain_scores_codex":[0.9999341,0.00001294874,0.000002186751,0.00001191078,0.00002224856,0.00001656694],"domain_scores_gemma":[0.9999696,0.000008811206,0.000008086735,0.000003548985,0.000004810993,0.000005108987],"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":[0.0009923937,0.0005253899,0.008088477,0.0004347912,0.000219784,0.0008604884,0.00005205683,0.3182655,0.6025628,0.005437583,0.001781864,0.06077876],"study_design_scores_gemma":[0.0001264695,0.001048362,0.002914402,0.00001765076,0.0001547008,0.0003691271,0.0000441552,0.749069,0.2414857,0.0008796462,0.003852575,0.00003822423],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9639239,0.0008131273,0.02900496,0.0001562338,0.0000295445,0.00006939666,0.0001871745,0.0003755664,0.005440078],"genre_scores_gemma":[0.9904405,0.0003264614,0.008137282,0.0000387299,0.000002451141,0.00002666904,0.0001689304,0.00002034347,0.0008386592],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001402488,"threshold_uncertainty_score":0.004691839,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.1009756659035166,"score_gpt":0.3934250264940942,"score_spread":0.2924493605905776,"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."}}