{"id":"W3088885404","doi":"10.1016/j.bioorg.2020.104305","title":"Evaluation of sulfonate and sulfamate derivatives possessing benzofuran or benzothiophene nucleus as inhibitors of nucleotide pyrophosphatases/phosphodiesterases and anticancer agents","year":2020,"lang":"en","type":"article","venue":"Bioorganic Chemistry","topic":"Pneumocystis jirovecii pneumonia detection and treatment","field":"Medicine","cited_by":20,"is_retracted":false,"has_abstract":false,"ca_institutions":"Université Laval","funders":"Fonds de Recherche du Québec - Santé; Natural Sciences and Engineering Research Council of Canada; Higher Education Commision, Pakistan; University of Sharjah","keywords":"Chemistry; Lipinski's rule of five; Docking (animal); Phosphodiesterase; Biochemistry; Benzothiophene; Xenoestrogen; Active site; Benzofuran; Stereochemistry; Pharmacology; Enzyme; Cancer; In silico","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":[0.000198819,0.0003073847,0.0002835169,0.0001840452,0.0001473376,0.0001561842,0.0002198249,0.0002222074,0.001074897],"category_scores_gemma":[0.0001200516,0.0001397047,0.0001892406,0.0001977082,0.0001531941,0.0001758006,0.0001164387,0.0002470891,0.0001281392],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000157109,"about_ca_system_score_gemma":0.0002619747,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0009542915,"about_ca_topic_score_gemma":0.002003458,"domain_scores_codex":[0.9999154,0.00002399672,0.000005833279,0.00001149995,0.00002171831,0.00002162711],"domain_scores_gemma":[0.9999486,0.00000882074,0.00001191659,0.000003839461,0.00001218264,0.00001464366],"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":[0.001136098,0.0002714541,0.0003091934,0.0002135456,0.00002773555,0.000163766,0.00004292759,0.0007958115,0.9866096,0.0004045843,0.0001675872,0.009857584],"study_design_scores_gemma":[0.0003430461,0.009676393,0.004304442,0.0000215266,0.0001175824,0.0003748429,0.00005767039,0.002761701,0.9739944,0.00007250553,0.008254594,0.00002116048],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9892954,0.006045417,0.0013562,0.00008606514,0.00004934995,0.00008175627,0.0001559946,0.00004266738,0.002887221],"genre_scores_gemma":[0.9924038,0.004153619,0.001476318,0.00003862656,0.00001254637,0.00003492086,0.0001516754,0.000004762293,0.001723629],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001074897,"threshold_uncertainty_score":0.003595948,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04469566823163216,"score_gpt":0.3012411826565361,"score_spread":0.2565455144249039,"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."}}