{"id":"W3152324131","doi":"10.5267/j.ccl.2021.3.004","title":"4-(tert-butyl)-N,N-diethylbenzenesulfonamide: Structural, absorption distribution metabolism excretion toxicity (ADMET) and molecular docking studies","year":2021,"lang":"en","type":"article","venue":"Current Chemistry Letters","topic":"Synthesis and biological activity","field":"Chemistry","cited_by":9,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"DNA gyrase; Chemistry; ADME; Nalidixic acid; Lipinski's rule of five; Docking (animal); Novobiocin; Monoclinic crystal system; Stereochemistry; Biochemistry; Ciprofloxacin; Crystallography; Crystal structure; In silico; Antibiotics; Escherichia coli; In vitro","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"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":[0.0002124491,0.0003374118,0.0004277505,0.0001395991,0.0001071429,0.0001769532,0.0002481269,0.0001516583,0.001340723],"category_scores_gemma":[0.0001825939,0.00009790315,0.0002681081,0.0002724934,0.0001038677,0.0001506128,0.0001216808,0.0003062621,0.0002292146],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002355249,"about_ca_system_score_gemma":0.0001989108,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002099131,"about_ca_topic_score_gemma":0.001970212,"domain_scores_codex":[0.9999185,0.00001956157,0.000004474289,0.00001301604,0.00003043518,0.00001400612],"domain_scores_gemma":[0.9999224,0.00001447857,0.00002361186,0.000005763947,0.00001773725,0.00001604491],"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":[0.001335536,0.0007176096,0.003424427,0.0005393502,0.0001271838,0.0003379254,0.00008489014,0.04402362,0.9243159,0.0009272218,0.001042219,0.0231241],"study_design_scores_gemma":[0.0002088437,0.005944179,0.01174083,0.00001983611,0.000142649,0.0006074237,0.00007004829,0.07433486,0.8990452,0.0002135194,0.007619418,0.0000531081],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9904094,0.002204124,0.00433137,0.0001457539,0.00002286575,0.00004417395,0.0007988901,0.0001283015,0.001915092],"genre_scores_gemma":[0.99171,0.001644321,0.003114175,0.00002483271,0.000006147031,0.00002299894,0.0009294621,0.00002054742,0.002527569],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002099131,"threshold_uncertainty_score":0.00448513,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02750388744356665,"score_gpt":0.2828762585604584,"score_spread":0.2553723711168918,"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."}}