{"id":"W4406677035","doi":"10.5267/j.ccl.2024.12.002","title":"Antioxidant activity, DFT-calculation, and docking of 5-amino-N-(3-di(per)fluoroalkyl-2-iodo-n-propyl)-1,2,3-triazole-4-carboxamides","year":2025,"lang":"en","type":"article","venue":"Current Chemistry Letters","topic":"Synthesis and biological activity","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Enamine","keywords":"Chemistry; Docking (animal); Antioxidant; 1,2,4-Triazole; Stereochemistry; Triazole; Medicinal chemistry; Computational chemistry; Combinatorial chemistry; Organic chemistry","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":[0.0001822435,0.0009133435,0.001010806,0.0004228828,0.0003533144,0.0003669892,0.0009470189,0.0008697261,0.00282174],"category_scores_gemma":[0.0004000074,0.0002349632,0.0005529755,0.000506354,0.0002150415,0.0002956483,0.0002869462,0.0005702187,0.0003013395],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005545206,"about_ca_system_score_gemma":0.000487568,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006107687,"about_ca_topic_score_gemma":0.005414673,"domain_scores_codex":[0.999917,0.00001789295,0.000003676158,0.00001073935,0.00002630879,0.00002431594],"domain_scores_gemma":[0.9998976,0.00004921506,0.00001253944,0.000006044074,0.00002205282,0.00001255391],"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":[0.0004436606,0.0002505652,0.002229512,0.0007819713,0.0001194362,0.0006211499,0.00007926537,0.9505752,0.02363013,0.007758657,0.001841186,0.01166922],"study_design_scores_gemma":[0.0000429561,0.000198836,0.000663446,0.00001832806,0.00003525804,0.00003723078,0.00004488488,0.9932691,0.004012176,0.0007638905,0.0009009778,0.0000127592],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9669055,0.002674154,0.01427811,0.0004128148,0.00009067309,0.00006292733,0.001242184,0.0002822691,0.01405125],"genre_scores_gemma":[0.9896154,0.001024731,0.006853169,0.00006733848,0.00001311584,0.0001240411,0.0007654384,0.00003429359,0.001502436],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006107687,"threshold_uncertainty_score":0.01214427,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02018783876776188,"score_gpt":0.2648613131177406,"score_spread":0.2446734743499787,"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."}}