{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002280561,0.0005596184,0.0006207757,0.0002810693,0.000135926,0.0002414201,0.0004165112,0.000206711,0.001635477],"category_scores_gemma":[0.0002285753,0.0002008703,0.0003716888,0.0003611534,0.0001172753,0.0001792252,0.0001726675,0.0003971336,0.0004419909],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003685308,"about_ca_system_score_gemma":0.0003178923,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002019447,"about_ca_topic_score_gemma":0.002545026,"domain_scores_codex":[0.9999087,0.00002173756,0.000007027828,0.0000177433,0.00002778362,0.00001704437],"domain_scores_gemma":[0.9999481,0.0000103704,0.00001496492,0.000006014071,0.00001203792,0.000008463215],"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":[0.001613983,0.000668472,0.001497881,0.0006823576,0.0002070978,0.0004515449,0.00005507998,0.135099,0.8178713,0.002045046,0.001181438,0.03862681],"study_design_scores_gemma":[0.0004639653,0.003987672,0.003729736,0.00002067367,0.0002064677,0.0003047242,0.00003161177,0.1928611,0.7898864,0.0003550573,0.008074508,0.00007807046],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9396776,0.004919432,0.04166255,0.0003029032,0.00009238835,0.0004252213,0.004704281,0.0006316248,0.007583988],"genre_scores_gemma":[0.9658581,0.0031639,0.02368965,0.00005498969,0.00001032564,0.0001917648,0.003470661,0.00004119889,0.003519326],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002019447,"threshold_uncertainty_score":0.005471289,"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."}}