{"id":"W3133833201","doi":"10.1016/j.ejmech.2021.113339","title":"Synthesis, biological evaluation, and docking studies of novel pyrrolo[2,3-b]pyridine derivatives as both ectonucleotide pyrophosphatase/phosphodiesterase inhibitors and antiproliferative agents","year":2021,"lang":"en","type":"article","venue":"European Journal of Medicinal Chemistry","topic":"Adenosine and Purinergic Signaling","field":"Biochemistry, Genetics and Molecular Biology","cited_by":22,"is_retracted":false,"has_abstract":false,"ca_institutions":"Université Laval","funders":"Natural Sciences and Engineering Research Council of Canada; Crohn's and Colitis Canada; Deutscher Akademischer Austauschdienst; University of Sharjah","keywords":"Chemistry; Docking (animal); Cytotoxicity; IC50; Biochemistry; Hypophosphatasia; Phosphodiesterase; Lead compound; Pyrophosphatases; Isozyme; Enzyme; Sulfonylurea; Stereochemistry; Pharmacology; Alkaline phosphatase; In vitro; Diabetes mellitus; Biology","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":[0.001141836,0.0001940392,0.0003579583,0.00002243024,0.00008995466,0.00001757329,0.0001139367,0.00004749602,0.00004315842],"category_scores_gemma":[0.002465562,0.0001487854,0.00006799142,0.00008533294,0.0003282375,0.00001227982,0.000173281,0.0001721574,2.698454e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001302097,"about_ca_system_score_gemma":0.0001193277,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001337028,"about_ca_topic_score_gemma":1.400418e-7,"domain_scores_codex":[0.998562,0.0002033086,0.0005347084,0.0002605793,0.0002852005,0.0001541978],"domain_scores_gemma":[0.9986507,0.0001247684,0.0004530847,0.0001320689,0.0005053476,0.0001340563],"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":[0.0002767539,0.0001075215,0.005230657,0.0001244541,0.0003758233,0.0003085075,0.0005188201,0.0001171844,0.9898392,0.000004120941,0.001614789,0.001482189],"study_design_scores_gemma":[0.001499124,0.0003532423,0.003936275,0.000494629,0.0001429944,0.0007852493,0.002518864,0.00004283914,0.9888902,0.00001483251,0.00116313,0.0001586733],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9476272,0.05156722,0.0001232544,0.0002914206,0.00007790337,0.00005160178,0.00001200593,0.000002828001,0.0002465554],"genre_scores_gemma":[0.9936311,0.005124123,0.0005446085,0.0001891626,0.0004537627,0.000001373989,0.00001607965,0.00001773127,0.0000220121],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0464431,"threshold_uncertainty_score":0.6067294,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0469652700702276,"score_gpt":0.3180217117579307,"score_spread":0.2710564416877031,"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."}}