{"id":"W2942203826","doi":"10.1016/j.bmc.2019.04.031","title":"Synthesis, biological evaluation, and molecular docking study of sulfonate derivatives as nucleotide pyrophosphatase/phosphodiesterase (NPP) inhibitors","year":2019,"lang":"en","type":"article","venue":"Bioorganic & 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; Higher Education Commision, Pakistan; Crohn's and Colitis Canada; Canadian Institutes of Health Research; University of Sharjah","keywords":"Chemistry; IC50; Docking (animal); Phosphodiesterase; Isozyme; Stereochemistry; Enzyme inhibitor; Biochemistry; Lead compound; In vitro; Structure–activity relationship; Enzyme; Pharmacology","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":[0.0001578323,0.0004424002,0.0003928808,0.0002577532,0.0002292333,0.0002390428,0.0003963197,0.0002070568,0.001663961],"category_scores_gemma":[0.0001182068,0.0001442923,0.0003104302,0.0003209074,0.0001243513,0.0001985784,0.0002213379,0.000390591,0.0003167759],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002599447,"about_ca_system_score_gemma":0.0003028342,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001249364,"about_ca_topic_score_gemma":0.002464543,"domain_scores_codex":[0.9999328,0.00001308135,0.000005150449,0.000008994553,0.00002125932,0.00001882485],"domain_scores_gemma":[0.9999714,0.000003520838,0.000006962051,0.000002898038,0.000006149025,0.000009084471],"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":[0.001662196,0.001257002,0.0006716982,0.0007482166,0.0001615367,0.0007420217,0.0001204458,0.03550509,0.9050769,0.004369717,0.002127614,0.04755762],"study_design_scores_gemma":[0.0005967901,0.008236226,0.002012786,0.00006975569,0.0002610544,0.0005496022,0.0001236335,0.04033571,0.9229715,0.000572606,0.02418091,0.00008939059],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9741279,0.008085837,0.007826919,0.0003256998,0.000123281,0.0002040581,0.0007249062,0.0001310586,0.008450352],"genre_scores_gemma":[0.9857594,0.005635138,0.004385084,0.00006263214,0.00001272527,0.0000638011,0.000560543,0.00001366045,0.003507031],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001663961,"threshold_uncertainty_score":0.005566478,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01148070669418064,"score_gpt":0.2620254700385263,"score_spread":0.2505447633443457,"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."}}