{"id":"W4393132456","doi":"10.1016/j.ijbiomac.2024.131068","title":"Synthesis, in vitro, and in silico studies of morpholine-based thiosemicarbazones as ectonucleotide pyrophosphatase/phosphodiesterase-1 and -3 inhibitors","year":2024,"lang":"en","type":"article","venue":"International Journal of Biological Macromolecules","topic":"Metal complexes synthesis and properties","field":"Medicine","cited_by":10,"is_retracted":false,"has_abstract":false,"ca_institutions":"Centre hospitalier de l'Université Laval; Université Laval","funders":"Natural Sciences and Engineering Research Council of Canada; Alexander von Humboldt-Stiftung; Deanship of Scientific Research, King Khalid University","keywords":"Morpholine; In silico; Chemistry; Isozyme; Phosphodiesterase; ADME; Docking (animal); Stereochemistry; Enzyme; In vitro; Enzyme kinetics; Active site; Biochemistry; Combinatorial chemistry; Organic chemistry","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":[0.0004959405,0.0001530588,0.0005034884,0.0003032188,0.00001309829,0.00003559758,0.0001203784,0.00007038355,0.0000288257],"category_scores_gemma":[0.001253192,0.00009319396,0.000102684,0.0001084728,0.0002833293,0.00007026383,0.00008842003,0.0002075794,0.000001598355],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004813717,"about_ca_system_score_gemma":0.00005218795,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00005796186,"about_ca_topic_score_gemma":0.000007065501,"domain_scores_codex":[0.9986756,0.0001133661,0.000649597,0.0001887364,0.0002478122,0.000124884],"domain_scores_gemma":[0.9987733,0.0008083259,0.0001439684,0.00006336932,0.0001498876,0.0000610965],"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":[0.002035439,0.0001422497,0.01227315,0.000130246,0.0001954733,0.001104135,0.0001691359,0.00001052559,0.9707782,0.0002299697,0.00003290911,0.01289856],"study_design_scores_gemma":[0.0006346637,0.0004056642,0.01600192,0.001856688,0.00004466279,0.0004213047,0.0003867874,0.0002609077,0.978188,0.001288685,0.0003885487,0.0001221117],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.952175,0.04551381,0.000007366332,0.001932026,0.000193491,0.0000911032,0.00003039164,0.000007725115,0.00004913809],"genre_scores_gemma":[0.9940864,0.00460269,0.0009367309,0.0002810584,0.00006826924,0.000005897713,0.000003853049,0.000009345841,0.000005690491],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.04191151,"threshold_uncertainty_score":0.3800339,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04402302617768138,"score_gpt":0.3244034002424871,"score_spread":0.2803803740648057,"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."}}