{"id":"W4401690641","doi":"10.1002/rcm.9890","title":"Advancing structural elucidation of conjugation drug metabolites in metabolite profiling with novel electron‐activated dissociation","year":2024,"lang":"en","type":"article","venue":"Rapid Communications in Mass Spectrometry","topic":"Metabolomics and Mass Spectrometry Studies","field":"Biochemistry, Genetics and Molecular Biology","cited_by":6,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Bristol-Myers Squibb Canada","keywords":"Chemistry; Metabolite; Metabolite profiling; Profiling (computer programming); Dissociation (chemistry); Drug; Drug discovery; Chromatography; Combinatorial chemistry; Computational chemistry; Computational biology; Stereochemistry; Organic chemistry; Biochemistry; Pharmacology","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"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":[0.0008481191,0.0007919589,0.0003243128,0.0007682681,0.0002118076,0.0004857419,0.000482423,0.0007903414,0.001887588],"category_scores_gemma":[0.0006804953,0.0002469933,0.0004136506,0.0004454294,0.0006321996,0.000939968,0.0007664056,0.0007538847,0.0005262897],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000372692,"about_ca_system_score_gemma":0.0003902547,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002416303,"about_ca_topic_score_gemma":0.0004085904,"domain_scores_codex":[0.9996508,0.00006655211,0.00001985692,0.00009848359,0.0001252388,0.00003899746],"domain_scores_gemma":[0.9996876,0.00009044774,0.0001015289,0.00003742062,0.0000577079,0.00002542202],"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":[0.0002936708,0.00006395792,0.001777434,0.0003438592,0.00003471921,0.0001746389,0.00002821532,0.0004061224,0.9698063,0.000902728,0.0001630066,0.02600553],"study_design_scores_gemma":[0.0000550428,0.0006646148,0.004947245,0.00003096855,0.00004739939,0.001467001,0.00002969592,0.005115169,0.9797855,0.0005865983,0.00723355,0.00003721276],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.580198,0.01667324,0.3934068,0.001009005,0.0001361145,0.0008205744,0.001540216,0.0008030724,0.00541308],"genre_scores_gemma":[0.6976399,0.00836243,0.2889362,0.0007659813,0.00008394423,0.0003557758,0.001247043,0.0000960334,0.002512775],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001887588,"threshold_uncertainty_score":0.006314635,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008463219791087752,"score_gpt":0.2777034673435741,"score_spread":0.2692402475524863,"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."}}