{"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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0001810893,0.0003720175,0.0005379454,0.00005096783,0.0001478288,0.00006901688,0.0003274166,0.0002095926,0.000191516],"category_scores_gemma":[0.0002690228,0.0003179414,0.000211769,0.0001999497,0.000285976,0.0001395205,0.0002727939,0.000398318,0.000003490376],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001060107,"about_ca_system_score_gemma":0.00004564293,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002632019,"about_ca_topic_score_gemma":7.49189e-7,"domain_scores_codex":[0.998139,0.0000408213,0.00044792,0.0006692514,0.0002911787,0.0004118898],"domain_scores_gemma":[0.9987787,0.0002812613,0.0002914901,0.0004591545,0.00007954014,0.0001098615],"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":[0.00006009182,0.0002197424,0.04257726,0.0008671655,0.00007726017,0.00000283084,0.00002674086,0.00001330189,0.895842,0.00002122319,0.0001384092,0.06015402],"study_design_scores_gemma":[0.0005380906,0.000002509433,0.03539346,0.0004064276,0.00008319879,0.000006401128,0.00004029694,0.0004669986,0.9616156,0.00006754738,0.001035541,0.0003439145],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9955913,0.0012228,0.0003610053,0.0008242545,0.0001667985,0.00009930837,0.00004410722,0.0001050406,0.001585426],"genre_scores_gemma":[0.9993576,0.000209163,0.00007996589,0.00003725891,0.000213006,0.00002619581,0.00002052154,0.00001633611,0.00003995328],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.06577365,"threshold_uncertainty_score":0.9999273,"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."}}