{"id":"W4401704505","doi":"10.1080/00268976.2024.2390592","title":"A comprehensive investigation on one-pot synthesis of imidazole derivatives: quantum computational analysis, molecular docking, molecular dynamics simulations and antiviral activity against SARS-CoV-2","year":2024,"lang":"en","type":"article","venue":"Molecular Physics","topic":"Synthesis and biological activity","field":"Chemistry","cited_by":14,"is_retracted":false,"has_abstract":true,"ca_institutions":"St. Peter's Hospital","funders":"","keywords":"Imidazole; Molecular dynamics; Docking (animal); Chemistry; Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2); Computational chemistry; Combinatorial chemistry; Coronavirus disease 2019 (COVID-19); Stereochemistry; Medicine; Infectious disease (medical specialty)","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":[0.0001756024,0.0003611443,0.0004948907,0.0001818825,0.0002159428,0.0002844333,0.000353671,0.0002336503,0.001361381],"category_scores_gemma":[0.0001666614,0.00013892,0.000306899,0.0003086448,0.0001110769,0.0002792386,0.0001911592,0.000369513,0.0002867149],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003692787,"about_ca_system_score_gemma":0.0003155897,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008984597,"about_ca_topic_score_gemma":0.001681079,"domain_scores_codex":[0.9999417,0.000009697372,0.000003496061,0.00001065998,0.00002398944,0.0000105713],"domain_scores_gemma":[0.9999545,0.00001292793,0.00001000705,0.000005052135,0.00001079475,0.000006639615],"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":[0.0007807428,0.001291104,0.001817102,0.001516807,0.0001338438,0.000598368,0.0001735531,0.1965375,0.7018703,0.007219706,0.001392566,0.08666829],"study_design_scores_gemma":[0.0002447063,0.004192349,0.004525943,0.00006278617,0.0001855942,0.0004771432,0.0001627888,0.4246292,0.547015,0.001162624,0.01726278,0.00007912656],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9657,0.005031119,0.02049898,0.000160203,0.0000299435,0.000111534,0.0005517328,0.0002571236,0.007659442],"genre_scores_gemma":[0.9747594,0.002826035,0.01972779,0.00003373449,0.000006989644,0.0001024325,0.0004548086,0.00005719547,0.002031678],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001361381,"threshold_uncertainty_score":0.004554212,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03478127870015049,"score_gpt":0.2794950393548717,"score_spread":0.2447137606547212,"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."}}