{"id":"W2791167489","doi":"10.1007/s00894-018-3632-9","title":"Probing the antioxidant potential of phloretin and phlorizin through a computational investigation","year":2018,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Free Radicals and Antioxidants","field":"Chemistry","cited_by":46,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Alberta","funders":"Conselho Nacional de Desenvolvimento Científico e Tecnológico","keywords":"Phloretin; Phlorizin; Chemistry; Antioxidant; Density functional theory; Moiety; Organic chemistry; Computational chemistry; Stereochemistry; Glucose transporter","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":[0.0003380163,0.0007509921,0.001161174,0.0005377762,0.0008012109,0.001009812,0.00144476,0.001423498,0.003866242],"category_scores_gemma":[0.0009851839,0.0004131164,0.000757633,0.0006404903,0.0005211052,0.0006510963,0.0004702059,0.001111628,0.0001853351],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009848084,"about_ca_system_score_gemma":0.001549183,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01550196,"about_ca_topic_score_gemma":0.01232752,"domain_scores_codex":[0.9999133,0.00002009071,0.000002848281,0.00001278808,0.00002609352,0.00002480994],"domain_scores_gemma":[0.9994106,0.0004235335,0.00003645878,0.00002821947,0.00007233262,0.00002880474],"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":[0.000364668,0.0004146685,0.002087384,0.0003325206,0.000117761,0.0003040447,0.0001023701,0.9714481,0.00470101,0.01284739,0.001271201,0.0060089],"study_design_scores_gemma":[0.0001008478,0.0001287865,0.0003143974,0.00001352502,0.00005077708,0.0000224926,0.00007085267,0.9959408,0.001130539,0.001575802,0.000642313,0.000008875291],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9648589,0.001019151,0.01085781,0.001184489,0.00007887665,0.00006856793,0.0008860381,0.0001892607,0.02085687],"genre_scores_gemma":[0.9898616,0.0006684397,0.007254437,0.0001750704,0.00002253363,0.00009304316,0.0003937282,0.0000313438,0.001499837],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01550196,"threshold_uncertainty_score":0.03082347,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01727148360905244,"score_gpt":0.2414780641652428,"score_spread":0.2242065805561904,"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."}}