{"id":"W4392815338","doi":"10.1007/s11696-023-03274-5","title":"5-chloro-3-(2-(2,4-dinitrophenyl) hydrazono)indolin-2-one: synthesis, characterization, biochemical and computational screening against SARS-CoV-2","year":2024,"lang":"en","type":"article","venue":"Chemical Papers","topic":"SARS-CoV-2 and COVID-19 Research","field":"Medicine","cited_by":10,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Canadian Institutes of Health Research; Wistar Institute; Cambridge Crystallographic Data Centre; LifeArc; Bill and Melinda Gates Foundation; Philadelphia Foundation; Canadian Institute for Military and Veteran Health Research; Alexander von Humboldt-Stiftung","keywords":"Tautomer; Chemistry; Docking (animal); Ligand (biochemistry); Receptor; Stereochemistry; Binding site; Biochemistry","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0002106547,0.0003164416,0.0004444071,0.0001925383,0.0001026264,0.0001442712,0.0001797524,0.0002772913,0.00002472166],"category_scores_gemma":[0.000403078,0.000293946,0.0001784415,0.0004544165,0.0003818085,0.0001388808,0.00009165159,0.0005612904,0.00009529032],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001401777,"about_ca_system_score_gemma":0.0002179435,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001147072,"about_ca_topic_score_gemma":3.75928e-7,"domain_scores_codex":[0.9976993,0.00003524946,0.0004331465,0.0007269797,0.0006029307,0.0005024026],"domain_scores_gemma":[0.9989799,0.0004723127,0.0000498037,0.0002634582,0.0001175984,0.0001169331],"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":[0.0002284541,0.000101655,0.001203682,0.0003462732,0.0001710618,0.00008359636,0.000116191,3.653387e-7,0.9861131,0.0001576908,0.0004711934,0.01100671],"study_design_scores_gemma":[0.0007082528,0.00003715472,0.001041184,0.0004675533,0.00009879748,0.0000737956,0.00003966306,0.00303045,0.9413025,0.000136975,0.05274353,0.0003200973],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9913309,0.0007236653,0.0004662792,0.001880502,0.00008656425,0.0003252125,0.00004141342,0.0003038007,0.004841694],"genre_scores_gemma":[0.9780894,0.00003369204,0.001276556,0.01981506,0.0004696439,0.00006973003,0.0001547584,0.00007433334,0.00001682919],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.05227234,"threshold_uncertainty_score":0.9999512,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03402171976937916,"score_gpt":0.3090258946870701,"score_spread":0.2750041749176909,"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."}}