{"id":"W4405391740","doi":"10.1080/14786419.2024.2440789","title":"New α-glucosidase inhibitors and antioxidants in optimized <i>Psychotria malayana</i> Jack leaves extract identified by gC-MS-based metabolomics and <i>in silico</i> molecular docking","year":2024,"lang":"en","type":"article","venue":"Natural Product Research","topic":"Metabolomics and Mass Spectrometry Studies","field":"Biochemistry, Genetics and Molecular Biology","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Quest University Canada","funders":"Ministry of Higher Education, Malaysia","keywords":"Chemistry; Docking (animal); Metabolite; Enzyme; Lipinski's rule of five; Metabolomics; In silico; Stereochemistry; Antioxidant; Molecular model; Biochemistry; Chromatography","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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.001909828,0.0003152061,0.0004288981,0.0005401135,0.0001126414,0.000293493,0.0002448821,0.000182141,0.00001128612],"category_scores_gemma":[0.0005808939,0.0002793524,0.00009064457,0.0009163602,0.0002016235,0.00003455279,0.0002683026,0.0008554759,0.000003385923],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004304131,"about_ca_system_score_gemma":0.0001669703,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002212661,"about_ca_topic_score_gemma":0.0001294914,"domain_scores_codex":[0.996855,0.0003246192,0.0004417499,0.001207993,0.0004481449,0.0007225155],"domain_scores_gemma":[0.9991524,0.0001084476,0.00005484418,0.0004122788,0.0001158413,0.0001561932],"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":[0.0004903228,0.00006077145,0.001612459,0.0001187193,0.00007085479,0.0000504812,0.00003743288,0.00005545879,0.9825908,0.00008061175,0.007781709,0.007050361],"study_design_scores_gemma":[0.002146887,0.0001314865,0.003717899,0.0001121607,0.00002494804,0.0000209518,0.00006761628,0.000806956,0.9764699,0.0002801988,0.01581546,0.0004055768],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8570259,0.1399544,0.00005374271,0.001737657,0.0003939199,0.0006178488,0.00002212226,0.00001785853,0.0001765532],"genre_scores_gemma":[0.9890642,0.00816361,0.001598284,0.00009645588,0.0003261094,0.00003267117,0.00005733065,0.00004624628,0.0006151065],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1320383,"threshold_uncertainty_score":0.9999658,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01710208502132827,"score_gpt":0.3290568085574989,"score_spread":0.3119547235361707,"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."}}