{"id":"W2330441870","doi":"10.1021/ja503776z","title":"A Rotamer Library to Enable Modeling and Design of Peptoid Foldamers","year":2014,"lang":"en","type":"article","venue":"Journal of the American Chemical Society","topic":"Chemical Synthesis and Analysis","field":"Biochemistry, Genetics and Molecular Biology","cited_by":50,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Division of Chemistry; National Institute of Allergy and Infectious Diseases; National Institute of General Medical Sciences; National Eye Institute; York University; New York University Abu Dhabi; National Cancer Institute; National Institutes of Health; National Science Foundation","keywords":"Peptoid; Conformational isomerism; Chemistry; Side chain; Foldamer; Context (archaeology); Computational chemistry; Stereochemistry; Molecule; Peptide; Organic chemistry","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":[0.0006005152,0.0006632984,0.0005069451,0.0002754001,0.0002876982,0.0003498218,0.000880059,0.0004155581,0.001814043],"category_scores_gemma":[0.0008605012,0.0004146383,0.00045825,0.0002879636,0.0001665348,0.000365742,0.0003487572,0.0005971211,0.0005047777],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003190466,"about_ca_system_score_gemma":0.0006951129,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0009990261,"about_ca_topic_score_gemma":0.001003034,"domain_scores_codex":[0.9997995,0.00006648987,0.00001503931,0.00004074243,0.00005293831,0.00002535542],"domain_scores_gemma":[0.999698,0.0001092699,0.00003411208,0.00006140556,0.0000734428,0.00002378416],"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":[0.0004574944,0.0002892933,0.00363275,0.0003930294,0.0001281869,0.0003674841,0.0002570368,0.6207567,0.2981205,0.01250782,0.002843267,0.06024646],"study_design_scores_gemma":[0.00009700604,0.0004181788,0.0006993453,0.00002346861,0.00004811494,0.0001374807,0.00003471136,0.8532162,0.1309089,0.001273894,0.01310726,0.00003538629],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.5216538,0.0005258391,0.4614249,0.0001257925,0.00005026397,0.000447047,0.001773062,0.00543166,0.008567751],"genre_scores_gemma":[0.4564501,0.0005486818,0.5363907,0.00008626853,0.000008342591,0.0009508205,0.002135902,0.0007104311,0.002718757],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001814043,"threshold_uncertainty_score":0.006068587,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007451223345134434,"score_gpt":0.2148444012989247,"score_spread":0.2073931779537902,"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."}}