{"id":"W4376127368","doi":"10.1021/acsomega.3c01764","title":"Computational Insights into the Formation and Structure of S–N Containing Cyclic Peptides","year":2023,"lang":"en","type":"article","venue":"ACS Omega","topic":"Chemical Synthesis and Analysis","field":"Biochemistry, Genetics and Molecular Biology","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Windsor","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Cyclic peptide; Chemistry; Peptide; Biochemistry","routes":{"ca_aff":true,"ca_fund":true,"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":[0.0006139723,0.0007958937,0.001143388,0.001032371,0.001103967,0.001108646,0.001428692,0.001712662,0.004594893],"category_scores_gemma":[0.001662779,0.0005852847,0.0009213928,0.0009472435,0.0007692717,0.0008636395,0.0007330142,0.0008405581,0.0003480864],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001120632,"about_ca_system_score_gemma":0.002044013,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01118439,"about_ca_topic_score_gemma":0.01205807,"domain_scores_codex":[0.9998353,0.0000491361,0.000006324535,0.00002437946,0.00003821483,0.00004665438],"domain_scores_gemma":[0.9991775,0.0006100092,0.00004171225,0.00003187684,0.00007431036,0.00006451112],"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":[0.0001036325,0.00007189746,0.001638218,0.0001671676,0.00004757905,0.0001801783,0.00003511124,0.9827979,0.0005914469,0.0104867,0.001199516,0.002680646],"study_design_scores_gemma":[0.00004132685,0.00002581688,0.0003174185,0.00001119446,0.00001146286,0.00001466516,0.0000267251,0.9954212,0.0001226255,0.003536636,0.0004656716,0.000005162327],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.920212,0.002096991,0.02768724,0.001557871,0.0001666275,0.0001275065,0.002688613,0.0005606571,0.04490246],"genre_scores_gemma":[0.9690039,0.000928043,0.02386924,0.0003879347,0.00007346596,0.0003042653,0.002722091,0.0001733562,0.002537652],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01118439,"threshold_uncertainty_score":0.02223861,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006921139175482727,"score_gpt":0.2334729878542377,"score_spread":0.226551848678755,"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."}}