{"id":"W2345261027","doi":"10.1021/acs.jmedchem.6b00222","title":"Passive Membrane Permeability of Macrocycles Can Be Controlled by Exocyclic Amide Bonds","year":2016,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Chemical Synthesis and Analysis","field":"Biochemistry, Genetics and Molecular Biology","cited_by":56,"is_retracted":false,"has_abstract":true,"ca_institutions":"Aegera Therapeutics (Canada); University of Toronto","funders":"Natural Sciences and Engineering Research Council of Canada; Canadian Institutes of Health Research; Ontario Genomics Institute; Québec Consortium for Drug Discovery","keywords":"Chemistry; Peptidomimetic; Amide; Intramolecular force; Cyclic peptide; Linker; Hydrogen bond; Stereochemistry; Peptide bond; Amino acid; Combinatorial chemistry; Membrane; Peptide; Organic chemistry; Molecule; 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":[0.0001008106,0.0002282621,0.0001481526,0.00009414087,0.00008542793,0.0002250161,0.0001526237,0.000145649,0.0006400973],"category_scores_gemma":[0.0001389674,0.00008650691,0.0001040338,0.0000626122,0.0001705019,0.0002734032,0.0001510104,0.0002955629,0.0002121316],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001040994,"about_ca_system_score_gemma":0.000103029,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001120071,"about_ca_topic_score_gemma":0.0002654453,"domain_scores_codex":[0.9999524,0.000007137859,0.00000499179,0.00001460468,0.00001057356,0.00001024489],"domain_scores_gemma":[0.9999199,0.00002136274,0.00002806245,0.000007867363,0.000009165017,0.00001370168],"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":[0.00003814003,0.0000136729,0.00005834515,0.00002917671,0.00000219674,0.00006294961,0.000017,0.0001989754,0.9965003,0.0003646043,0.00001365801,0.002701118],"study_design_scores_gemma":[0.00001313773,0.0004324605,0.0003895921,0.000003653867,0.000006595566,0.0002004622,0.000009931377,0.0006115727,0.9952548,0.0001007793,0.002971148,0.000005900099],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9846613,0.001923056,0.009591429,0.00007564331,0.00003350051,0.00004751399,0.00007172222,0.00006410209,0.003531834],"genre_scores_gemma":[0.9912785,0.001151875,0.006444096,0.00003747946,0.00001246777,0.00002602532,0.00005846874,0.00001482056,0.000976373],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0006400973,"threshold_uncertainty_score":0.002141356,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005184597400620943,"score_gpt":0.2312301529543917,"score_spread":0.2260455555537708,"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."}}