{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002017013,0.0002163341,0.0003381829,0.0006222209,0.00007219807,0.00003121988,0.00009794625,0.0001134904,0.000002056845],"category_scores_gemma":[0.00009797102,0.0002293037,0.0001404884,0.0007705361,0.0001227567,0.00023739,0.0002063827,0.0001361311,9.366831e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001357694,"about_ca_system_score_gemma":0.00006607528,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004808277,"about_ca_topic_score_gemma":0.00007205091,"domain_scores_codex":[0.998449,0.00004399874,0.0004313115,0.000304845,0.0004501215,0.0003206817],"domain_scores_gemma":[0.9993094,0.00009500432,0.00009802829,0.0003799723,0.0000798715,0.00003771548],"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":[0.0000429357,0.00006761347,0.001795165,0.0001371903,0.00007503158,0.00004301154,0.0003185925,0.006338238,0.9905302,0.0004533465,0.00002657663,0.0001720868],"study_design_scores_gemma":[0.0009451601,0.00005725465,0.0007368927,0.0002283277,0.00003553951,0.00001328806,0.0002501061,0.3384978,0.6588548,0.00009484356,0.0001438738,0.0001421745],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8963652,0.0006623963,0.1023929,0.00006812601,0.00007779612,0.0002404493,0.00005610718,0.00009252397,0.00004456939],"genre_scores_gemma":[0.9956949,0.00000393946,0.003912699,0.0001799017,0.00006654431,0.00001841334,0.00006049708,0.00005696879,0.000006111659],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.3321595,"threshold_uncertainty_score":0.9350733,"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."}}