{"id":"W4407786256","doi":"10.56042/ijc.v64i2.15602","title":"Synthesis and characterization of (E)-N-carbamimidoyl -4 and (E)-4- benzenesulfonamides; biological study, DFT, molecular docking, and ADMET predictions","year":2025,"lang":"en","type":"article","venue":"Indian Journal of Chemistry","topic":"Enzyme function and inhibition","field":"Biochemistry, Genetics and Molecular Biology","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Concordia University","funders":"Tertiary Education Trust Fund; Covenant University","keywords":"Docking (animal); Chemistry; Stereochemistry; Computational chemistry; Combinatorial chemistry; Computational biology; Biology; Medicine","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":[0.0002597482,0.0003834701,0.0003198497,0.0002196788,0.000116541,0.0001385358,0.0003369428,0.0001993416,0.001340456],"category_scores_gemma":[0.000240321,0.0001189852,0.0001586454,0.0002432646,0.0001112046,0.0001856952,0.0001417532,0.0002932495,0.0006392804],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003165597,"about_ca_system_score_gemma":0.0002690427,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008007548,"about_ca_topic_score_gemma":0.001530805,"domain_scores_codex":[0.9999391,0.00001223518,0.00000548243,0.00001227918,0.00001996697,0.00001088261],"domain_scores_gemma":[0.9999225,0.000007695043,0.00002364898,0.00000715938,0.0000221255,0.00001689995],"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":[0.0002532216,0.0001384545,0.0002364658,0.0003209519,0.00001965399,0.0001245183,0.00004371938,0.002873538,0.9811137,0.0007181988,0.0003647783,0.0137929],"study_design_scores_gemma":[0.00005467432,0.001192744,0.001153344,0.00001350579,0.00002448118,0.000188898,0.00001934617,0.006188298,0.9780172,0.0001077603,0.0130185,0.00002122437],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9509599,0.009395872,0.029282,0.0002278342,0.00005414412,0.0004010871,0.001736893,0.0002722463,0.007670037],"genre_scores_gemma":[0.9647014,0.004727789,0.02295372,0.00009551402,0.00001633708,0.0002917193,0.001120514,0.00003321937,0.00605977],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001340456,"threshold_uncertainty_score":0.004484236,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00584573896628946,"score_gpt":0.223607514874858,"score_spread":0.2177617759085686,"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."}}