{"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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0001368753,0.0003515809,0.0004205433,0.0000112229,0.000201489,0.0001006422,0.0001499572,0.0001685223,0.000264831],"category_scores_gemma":[0.0004626469,0.0003031933,0.0001845373,0.000132961,0.0001825466,0.0001583989,0.0002109695,0.0003623023,0.000003999227],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001739559,"about_ca_system_score_gemma":0.00002121788,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000005302943,"about_ca_topic_score_gemma":7.01531e-7,"domain_scores_codex":[0.998201,0.00005718647,0.0003533723,0.0007042139,0.0003039252,0.0003803373],"domain_scores_gemma":[0.9990607,0.0001444194,0.0002072634,0.0003308133,0.000132275,0.000124535],"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":[0.00002421439,0.00004982258,0.001365141,0.000418709,0.00009358845,0.00002079018,0.00003821618,0.00001812076,0.9858627,0.00003523209,0.0001373433,0.01193608],"study_design_scores_gemma":[0.0003469537,0.000001238711,0.00299881,0.0001570436,0.0001031239,0.00003614284,0.0001378511,0.0002096621,0.993441,0.0003083488,0.001870802,0.0003890532],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9902928,0.007604517,0.0002634091,0.001237613,0.0002362431,0.00004903403,0.0001402674,0.0001097701,0.00006634749],"genre_scores_gemma":[0.9977237,0.0010809,0.0000621051,0.00008937906,0.0004020312,0.00002699349,0.0005920313,0.00001595574,0.000006889127],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01154702,"threshold_uncertainty_score":0.999942,"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."}}