{"id":"W4410221089","doi":"10.1016/j.matchemphys.2025.131002","title":"Medical drug delivery analysis using molecular dynamics simulation of tomudex; thymidylate synthase inhibitor","year":2025,"lang":"en","type":"article","venue":"Materials Chemistry and Physics","topic":"Biochemical and Molecular Research","field":"Biochemistry, Genetics and Molecular Biology","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Waterloo","funders":"","keywords":"Thymidylate synthase; Drug; Molecular dynamics; Chemistry; Cancer research; Computational biology; Pharmacology; Medicine; Biology; Genetics; Computational chemistry; Cancer; Fluorouracil","routes":{"ca_aff":true,"ca_fund":false,"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":[0.0001890204,0.0003974169,0.0004378936,0.0003832394,0.0005553706,0.0005015386,0.0004689047,0.0009642223,0.002079294],"category_scores_gemma":[0.0004981445,0.0002693751,0.0005064139,0.000277903,0.0002971199,0.000405966,0.000309533,0.0004601989,0.000152723],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007780145,"about_ca_system_score_gemma":0.0009155898,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01117117,"about_ca_topic_score_gemma":0.007124585,"domain_scores_codex":[0.9999298,0.00001422062,0.000002790193,0.0000113299,0.00002074129,0.0000211451],"domain_scores_gemma":[0.9998481,0.00006844351,0.00002089963,0.000007524893,0.00003342954,0.00002159477],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001112945,0.0001077262,0.001876885,0.000094474,0.00005009363,0.0001786432,0.00006230675,0.9821131,0.00845978,0.003381952,0.0006181049,0.002945591],"study_design_scores_gemma":[0.00001570337,0.00002505538,0.0002075453,0.000002747976,0.00000604608,0.000007097387,0.00001148488,0.9983112,0.0007890281,0.000217639,0.0004028509,0.000003733717],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9505273,0.0008865377,0.03127219,0.0008317187,0.0001115962,0.00009567624,0.0008035603,0.0002677586,0.01520367],"genre_scores_gemma":[0.9829664,0.0004240859,0.01356535,0.0001062244,0.00001488706,0.0001385036,0.0004150054,0.00004857866,0.002320992],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01117117,"threshold_uncertainty_score":0.02221227,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005954672652006236,"score_gpt":0.2740270291435694,"score_spread":0.2680723564915631,"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."}}