{"id":"W4396860737","doi":"10.1080/00268976.2024.2353331","title":"2,4-dichloro-6-(1,4,5-triphenyl-1 <i>H</i> -imidazol-2-yl) phenol: synthesis, DFT analysis, Molecular docking, molecular dynamics, ADMET properties against COVID-19 main protease (Mpro: 6WCF/6Y84/6LU7)","year":2024,"lang":"en","type":"article","venue":"Molecular Physics","topic":"Synthesis and biological activity","field":"Chemistry","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"St. Peter's Hospital","funders":"","keywords":"Chemistry; Docking (animal); Molecular dynamics; Phenol; Protease; Stereochemistry; Combinatorial chemistry; Computational chemistry; Enzyme; Organic chemistry","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":[0.00009137045,0.0002170139,0.0002445511,0.0001464934,0.00009113255,0.0001505607,0.0003294915,0.0001981247,0.001246358],"category_scores_gemma":[0.00008012039,0.0000919596,0.0001409159,0.0002265689,0.0001065297,0.0001213144,0.0001085417,0.0003475914,0.0004676242],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000230291,"about_ca_system_score_gemma":0.0001282449,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004548441,"about_ca_topic_score_gemma":0.0006637929,"domain_scores_codex":[0.9999483,0.000008567798,0.000002663506,0.00001056587,0.00002025131,0.00000969504],"domain_scores_gemma":[0.9999621,0.000006227772,0.00001442069,0.000003317609,0.000006174594,0.000007784842],"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":[0.000256523,0.000135348,0.0002848333,0.0004356748,0.00001126966,0.0001687467,0.00002840733,0.005090607,0.9826196,0.000507655,0.0003447456,0.01011665],"study_design_scores_gemma":[0.0000603454,0.001261339,0.001231575,0.0000111204,0.00001978463,0.000271053,0.00001823654,0.01000666,0.981573,0.00008084114,0.005451334,0.00001462642],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9659871,0.006404604,0.01924292,0.000262621,0.00003181079,0.00009796815,0.001737309,0.0003077222,0.005927987],"genre_scores_gemma":[0.9787905,0.002398305,0.01465094,0.00005099405,0.000007438319,0.00008505547,0.0009145821,0.00002961804,0.003072704],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001246358,"threshold_uncertainty_score":0.004169524,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01736484236108132,"score_gpt":0.2440441995278718,"score_spread":0.2266793571667905,"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."}}