{"id":"W4414070674","doi":"10.5267/j.ccl.2025.8.004","title":"Synthesis, characterization and in silico evaluation of 2,5-bis(2-(trifluoromethyl)-1H-benzimidazol-5-yl)-1,3,4-oxadiazole: Reactivity, ADME/toxicity, and docking against therapeutic targets","year":2025,"lang":"en","type":"article","venue":"Current Chemistry Letters","topic":"Synthesis and biological activity","field":"Chemistry","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Université Chouaib Doukkali","keywords":"In silico; Docking (animal); Binding affinities; In vitro; Pharmacokinetics; Mass spectrometry; Molecular model","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":[0.0002369556,0.0003141039,0.0002403237,0.0001924248,0.0001591258,0.000179114,0.0002532913,0.0002776847,0.00102958],"category_scores_gemma":[0.0001876095,0.00009826689,0.0001963065,0.0002017676,0.0001273863,0.000128352,0.00009251751,0.0003122125,0.0004684223],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003405806,"about_ca_system_score_gemma":0.0004232036,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002755242,"about_ca_topic_score_gemma":0.004657156,"domain_scores_codex":[0.9999013,0.00001499498,0.000004775805,0.00002097338,0.00003779312,0.00002020016],"domain_scores_gemma":[0.9999216,0.00000949663,0.00002174895,0.000007463308,0.00002633175,0.0000133986],"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":[0.0001359165,0.00008300634,0.0002994461,0.0001077972,0.000009461438,0.00008196977,0.0000263384,0.001242126,0.9931824,0.00008730764,0.0001623979,0.004581883],"study_design_scores_gemma":[0.00006023823,0.001763825,0.003340305,0.00001150992,0.00004004742,0.0003522995,0.00002904376,0.004973528,0.9817717,0.0000347118,0.007606599,0.00001619053],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9640804,0.004948793,0.02339537,0.0002562411,0.00004334126,0.0002946354,0.002183276,0.0002444422,0.004553589],"genre_scores_gemma":[0.9734747,0.002413175,0.01707815,0.00006259389,0.00001115059,0.00008877833,0.002497564,0.0000409851,0.004332978],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002755242,"threshold_uncertainty_score":0.005478382,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02967005748961899,"score_gpt":0.2834628778430998,"score_spread":0.2537928203534808,"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."}}