{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002127699,0.000359265,0.0007009652,0.000221937,0.0001515985,0.0003115673,0.0004154284,0.0002739637,0.001443085],"category_scores_gemma":[0.0001797724,0.000189498,0.0002302286,0.0002483146,0.0001616421,0.0001842199,0.0001474824,0.0003187487,0.0004276985],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002185892,"about_ca_system_score_gemma":0.0003186891,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004267932,"about_ca_topic_score_gemma":0.0009381022,"domain_scores_codex":[0.9999071,0.00001675247,0.00001041662,0.00001518998,0.00002384979,0.00002672723],"domain_scores_gemma":[0.9999284,0.000006036189,0.00001653179,0.00000728025,0.00001465981,0.00002709586],"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":[0.001023698,0.0003137311,0.0004150882,0.0002604111,0.00004540358,0.0004776935,0.00006387927,0.001945303,0.9657219,0.0008905415,0.0002667715,0.02857563],"study_design_scores_gemma":[0.001333902,0.00716457,0.003028553,0.00003015295,0.0001851695,0.001147802,0.00004563166,0.001882014,0.9583266,0.0001583905,0.02666186,0.00003546443],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9717388,0.01091112,0.008672585,0.0001554066,0.0001202443,0.0006228231,0.0009046024,0.000105144,0.006769188],"genre_scores_gemma":[0.9743958,0.007246464,0.01305366,0.0001051357,0.00004763357,0.0002094181,0.001313112,0.00001681034,0.003611989],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001443085,"threshold_uncertainty_score":0.004827619,"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."}}