{"id":"W2083375837","doi":"10.1021/jm010153c","title":"Design and Synthesis of Celecoxib and Rofecoxib Analogues as Selective Cyclooxygenase-2 (COX-2) Inhibitors:  Replacement of Sulfonamide and Methylsulfonyl Pharmacophores by an Azido Bioisostere","year":2001,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Inflammatory mediators and NSAID effects","field":"Medicine","cited_by":219,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"","keywords":"Chemistry; Pharmacophore; Rofecoxib; Bioisostere; Celecoxib; Substituent; Sulfonamide; Docking (animal); Stereochemistry; Cyclooxygenase; Chemical synthesis; Enzyme; Biochemistry; In vitro","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00155948,0.0002830925,0.0008874183,0.0001486031,0.00005799094,0.00001070703,0.00009441349,0.0001870896,0.00005645363],"category_scores_gemma":[0.0007427913,0.0002186884,0.00007962445,0.0001789474,0.0003322901,0.0001519124,0.00004166487,0.000397426,2.735899e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00007359853,"about_ca_system_score_gemma":0.0002532571,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00004601433,"about_ca_topic_score_gemma":0.000002016192,"domain_scores_codex":[0.9978718,0.0001622193,0.0008435927,0.0002769493,0.0005772082,0.0002682774],"domain_scores_gemma":[0.9975193,0.0006873035,0.0008106516,0.0001663501,0.0003229231,0.0004934686],"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":[0.003995433,0.0002884084,0.0171184,0.001217671,0.0003694516,0.0002872357,0.0007668192,0.000002983242,0.9672942,7.887477e-7,0.002174634,0.006483973],"study_design_scores_gemma":[0.00424794,0.002365524,0.003178197,0.001155384,0.0006613164,0.002295903,0.001249619,0.0001732456,0.9841607,0.00005101255,0.0002807164,0.0001804811],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9888335,0.01026769,0.0000999101,0.0002901897,0.00008089255,0.0002446887,0.00001066833,0.000008608414,0.0001638348],"genre_scores_gemma":[0.9928962,0.005902691,0.0006431774,0.0001055608,0.0003623533,0.000007040862,0.00000556489,0.00002732408,0.00005011061],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01686646,"threshold_uncertainty_score":0.8917854,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009800091471629163,"score_gpt":0.2713424768596236,"score_spread":0.2615423853879945,"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."}}