{"id":"W4414070877","doi":"10.5267/j.ccl.2025.9.001","title":"Synthesis, molecular docking and ADMET properties of ethyl 4-[3-(ethoxycarbonyl)-1-phenyl-1H-pyrazol-4-yl]-2-oxo/thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylates as potential antiparasitic agents","year":2025,"lang":"en","type":"article","venue":"Current Chemistry Letters","topic":"Synthesis and biological activity","field":"Chemistry","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Ministry of Education and Science of Ukraine; Science Foundation Ireland","keywords":"Dihydrofolate reductase; Pteridine; Antiparasitic; Antiparasitic agent; Docking (animal); Enzyme; Selectivity; Structure–activity relationship","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0002719758,0.0006041286,0.0007844041,0.00007679289,0.0001762568,0.0001118796,0.0005807734,0.0003447431,0.0003661613],"category_scores_gemma":[0.0007147898,0.0005127627,0.0003501694,0.0002446503,0.0005157579,0.0001248489,0.0003217288,0.0006149213,0.000006627959],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001093136,"about_ca_system_score_gemma":0.00007888382,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00005317949,"about_ca_topic_score_gemma":3.400347e-7,"domain_scores_codex":[0.9971471,0.0000831056,0.0006782657,0.0009583686,0.0004694185,0.0006637416],"domain_scores_gemma":[0.998535,0.0002330769,0.0003280815,0.0006245687,0.00009059317,0.0001886538],"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":[0.0001123416,0.00027564,0.00528708,0.001891779,0.0002541286,0.00003974893,0.00005465589,0.00005449249,0.9836384,0.00001611601,0.00008393836,0.008291667],"study_design_scores_gemma":[0.0004220333,0.00000448933,0.0009300303,0.001249584,0.0002851222,0.00002083041,0.0001207782,0.0007461768,0.9953149,0.0001096182,0.0002512624,0.0005452038],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9919305,0.004939827,0.00006166324,0.0009580903,0.0002393153,0.0001530719,0.00004110976,0.0001408223,0.001535626],"genre_scores_gemma":[0.9990041,0.000472809,0.00006593281,0.0001329817,0.0001696685,0.00006755281,0.00002562098,0.0000377643,0.0000235978],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01167646,"threshold_uncertainty_score":0.9997324,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01714036309873515,"score_gpt":0.2572972281862595,"score_spread":0.2401568650875243,"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."}}