{"id":"W4386156616","doi":"10.21203/rs.3.rs-3216026/v1","title":"5-chloro-3-(2-(2,4-dinitrophenyl) hydrazono)indolin-2-one: synthesis, characterization, and biochemical and computational screening against SARS-CoV-2","year":2023,"lang":"en","type":"preprint","venue":"Research Square","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":1,"is_retracted":false,"has_abstract":false,"ca_institutions":"","funders":"Canadian Institutes of Health Research; Philadelphia Foundation","keywords":"Tautomer; Chemistry; Stereochemistry; Ligand (biochemistry); Docking (animal); Receptor; 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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001795835,0.0003126397,0.0002548127,0.000305895,0.0002118242,0.0002216154,0.0004935956,0.0002603584,0.002542254],"category_scores_gemma":[0.0001271396,0.000195211,0.0001740297,0.0001762205,0.0001672333,0.0001765269,0.0002926867,0.0003671827,0.001226736],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002753912,"about_ca_system_score_gemma":0.0004818258,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001072191,"about_ca_topic_score_gemma":0.0030103,"domain_scores_codex":[0.999867,0.00002533717,0.000005310796,0.00002951905,0.00003447544,0.00003833684],"domain_scores_gemma":[0.9999629,0.000006834358,0.000006575892,0.000005425368,0.000007061667,0.00001125676],"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":[0.0008240441,0.0002417907,0.0004501668,0.0002614174,0.00001801782,0.0001635122,0.00004291512,0.00258401,0.966932,0.001559635,0.001152694,0.02576976],"study_design_scores_gemma":[0.0003165865,0.001946669,0.002748962,0.00002293751,0.00003604,0.0004117714,0.00004509187,0.006498498,0.9650051,0.0002574031,0.02267395,0.00003699307],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8895975,0.008984949,0.05432482,0.0009105798,0.0002381238,0.0006869885,0.002671091,0.001437066,0.04114898],"genre_scores_gemma":[0.9613345,0.002700636,0.02030857,0.0002122939,0.00001920603,0.0002033013,0.001635866,0.00005933548,0.0135262],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002542254,"threshold_uncertainty_score":0.008504689,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.1424719565264415,"score_gpt":0.4064395449610652,"score_spread":0.2639675884346236,"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."}}