{"id":"W4410544710","doi":"10.1016/j.molstruc.2025.142731","title":"Synthesis of 1,3,4-oxadiazole derivatives via transition metal catalyzed cross-coupling and their biological evaluation as selective inhibitors of Ecto-nucleoside triphosphate diphosphohydrolase (NTPDase)-2, -3 and -8 inhibitors","year":2025,"lang":"en","type":"article","venue":"Journal of Molecular Structure","topic":"Adenosine and Purinergic Signaling","field":"Biochemistry, Genetics and Molecular Biology","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université Laval; University of Winnipeg","funders":"Natural Sciences and Engineering Research Council of Canada; Higher Education Commission, Pakistan; Higher Education Commision, Pakistan; United Arab Emirates University; Mitacs; Deutscher Akademischer Austauschdienst","keywords":"Chemistry; Nucleoside triphosphate; Nucleoside; Catalysis; Transition metal; Combinatorial chemistry; Oxadiazole; Coupling (piping); Stereochemistry; Nucleotide; Organic chemistry; Biochemistry; Metallurgy","routes":{"ca_aff":true,"ca_fund":true,"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":[0.0001219698,0.0004212919,0.0002799797,0.0001842687,0.0001598278,0.0001301853,0.0003107245,0.0003334294,0.001565767],"category_scores_gemma":[0.00009565798,0.0001593936,0.0002330738,0.0003141671,0.0001394009,0.0001816677,0.0001651746,0.0004241489,0.0004404587],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003265678,"about_ca_system_score_gemma":0.0002879045,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001456856,"about_ca_topic_score_gemma":0.003268437,"domain_scores_codex":[0.9999205,0.000008702677,0.000007623976,0.00001637923,0.00001517324,0.00003169246],"domain_scores_gemma":[0.9999709,0.000003027424,0.000008516652,0.000002828756,0.000007094002,0.000007635283],"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":[0.0001698438,0.0001333835,0.0001690396,0.0004178741,0.00002321059,0.0004987654,0.0001045541,0.000709183,0.9871969,0.0007503585,0.0004640086,0.009362832],"study_design_scores_gemma":[0.0001219538,0.001845672,0.002534705,0.00002641825,0.00006153063,0.000841187,0.00004848498,0.001363292,0.976078,0.00012677,0.01692175,0.00003022831],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9561196,0.01679142,0.01401236,0.0003490444,0.0001533685,0.0002993956,0.001096917,0.0003104179,0.01086736],"genre_scores_gemma":[0.9824129,0.007064965,0.005270451,0.00009840011,0.00001965234,0.00008547422,0.0004679386,0.00001294713,0.004567134],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001565767,"threshold_uncertainty_score":0.005237997,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004876433875783669,"score_gpt":0.2502313459493821,"score_spread":0.2453549120735984,"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."}}