{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004226471,0.0002204268,0.0004240171,0.0001577255,0.00007251147,0.00002054128,0.0001075002,0.0002417905,0.000008976242],"category_scores_gemma":[0.0003818604,0.0001677193,0.0001754106,0.0002229334,0.0002102106,0.00002249627,0.00005394793,0.0001779399,3.50673e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000019905,"about_ca_system_score_gemma":0.0001419193,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003539342,"about_ca_topic_score_gemma":0.000002156073,"domain_scores_codex":[0.9987302,0.0001123999,0.0005612954,0.0002477589,0.0001978542,0.0001505267],"domain_scores_gemma":[0.9988167,0.00007032425,0.0004957619,0.0001266961,0.0004187569,0.00007173364],"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":[0.000532083,0.00003947148,0.001848352,0.00005423968,0.0003861107,0.000007413433,0.0002616788,0.002413813,0.9920496,0.00001802237,0.00002012381,0.002369136],"study_design_scores_gemma":[0.001110823,0.0003251667,0.003974289,0.0001179745,0.0002008844,0.00007606208,0.0002122706,0.0006507993,0.9921038,0.001063988,0.00001913476,0.0001448293],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9828943,0.01439069,0.002307684,0.00007206315,0.0000907251,0.0001929035,0.00003197196,0.000002931434,0.00001674914],"genre_scores_gemma":[0.9992079,0.0002497988,0.000387045,0.00004966248,0.00006351537,0.000003823469,0.00002185081,0.00001453161,0.000001901386],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01631359,"threshold_uncertainty_score":0.6839393,"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."}}