{"id":"W4385812744","doi":"10.3390/bioengineering10080961","title":"Deep Drug Discovery of Mac Domain of SARS-CoV-2 (WT) Spike Inhibitors: Using Experimental ACE2 Inhibition TR-FRET Assay, Screening, Molecular Dynamic Simulations and Free Energy Calculations","year":2023,"lang":"en","type":"article","venue":"Bioengineering","topic":"SARS-CoV-2 and COVID-19 Research","field":"Medicine","cited_by":7,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université Laval","funders":"Canadian Institutes of Health Research","keywords":"Förster resonance energy transfer; Molecular dynamics; Transmembrane domain; Virtual screening; Enzyme; HEK 293 cells; Biophysics; Chemistry; Drug discovery; In vitro; Plasma protein binding; Angiotensin-converting enzyme 2; Fluorescence; Biology; Biochemistry; Molecular biology; Receptor; Coronavirus disease 2019 (COVID-19); Medicine","routes":{"ca_aff":true,"ca_fund":true,"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":[0.0002017347,0.0006983798,0.0007248144,0.0002095967,0.0002230101,0.0003987945,0.0003719704,0.000316385,0.001219409],"category_scores_gemma":[0.0002368908,0.0002285298,0.0005302042,0.0001719323,0.000159725,0.0003730198,0.0002977554,0.0004128434,0.000168524],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005250594,"about_ca_system_score_gemma":0.0005253367,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001354651,"about_ca_topic_score_gemma":0.002715502,"domain_scores_codex":[0.9999342,0.00001170754,0.000003537384,0.00001339098,0.00002121338,0.00001586139],"domain_scores_gemma":[0.9999459,0.00002001257,0.0000119984,0.000004760716,0.000009556861,0.000007741573],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0006401433,0.0005796432,0.00256211,0.0005347238,0.0002444196,0.0003337422,0.00005332577,0.7181587,0.2277627,0.005528339,0.001517553,0.04208454],"study_design_scores_gemma":[0.0001759312,0.001368278,0.001027166,0.0000204834,0.0001355757,0.0001130897,0.00003904327,0.8853655,0.1077249,0.001510071,0.002494391,0.00002550226],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9508412,0.002893074,0.03544559,0.0004108303,0.00002932769,0.0001278999,0.0009286948,0.0005883753,0.008735011],"genre_scores_gemma":[0.9833816,0.001255036,0.01329083,0.0000938052,0.000007481952,0.0001288061,0.0006132577,0.0000320596,0.001197125],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001354651,"threshold_uncertainty_score":0.004079401,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0273793994344566,"score_gpt":0.3242403431604617,"score_spread":0.2968609437260051,"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."}}