{"id":"W3137751499","doi":"10.1021/acs.jmedchem.0c02036","title":"Modulation of the Passive Permeability of Semipeptidic Macrocycles: N- and C-Methylations Fine-Tune Conformation and Properties","year":2021,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Chemical Synthesis and Analysis","field":"Biochemistry, Genetics and Molecular Biology","cited_by":20,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université de Montréal; Université de Sherbrooke","funders":"Natural Sciences and Engineering Research Council of Canada; Eidgenössische Technische Hochschule Zürich; Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung; Canada Foundation for Innovation","keywords":"Chemistry; Peptoid; Linker; Tripeptide; Membrane permeability; Stereochemistry; Permeability (electromagnetism); Alkyl; Peptide; Molecular dynamics; Combinatorial chemistry; Membrane; Cyclic peptide; Molecular model; Structure–activity relationship; Biophysics; Computational chemistry; Biochemistry; In vitro; Organic chemistry","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":[0.0001421934,0.0001978151,0.000201487,0.0000896242,0.00007376376,0.0001699617,0.0001599226,0.0001552234,0.0008903412],"category_scores_gemma":[0.0002791819,0.00008015754,0.0001483426,0.00009399089,0.0001635774,0.0002459637,0.0001143877,0.0002917097,0.0001451694],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001506447,"about_ca_system_score_gemma":0.0001446251,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002653198,"about_ca_topic_score_gemma":0.0004870405,"domain_scores_codex":[0.9999521,0.000008196707,0.000004990579,0.00001224237,0.0000113185,0.00001117897],"domain_scores_gemma":[0.9999034,0.0000324457,0.00002897122,0.00001056386,0.000009893474,0.00001469629],"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":[0.0001480114,0.00004574545,0.0003369041,0.00007268738,0.00001181288,0.00004925122,0.00001585755,0.003259667,0.9926571,0.0001815027,0.00004677483,0.003174673],"study_design_scores_gemma":[0.00002980505,0.001233574,0.002187032,0.000006806531,0.00002510799,0.0001407691,0.00001544943,0.008605391,0.9858277,0.0001163985,0.0017973,0.00001453965],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9964619,0.0006616779,0.001855561,0.00002861112,0.00001006023,0.00002836424,0.0001533146,0.00003557079,0.0007648568],"genre_scores_gemma":[0.9966825,0.0005754385,0.002215721,0.00001420009,0.000002529918,0.000029229,0.0001270191,0.00001208573,0.0003413498],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0008903412,"threshold_uncertainty_score":0.002978504,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007211959610651222,"score_gpt":0.2165819245501483,"score_spread":0.2093699649394971,"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."}}