{"id":"W4281680703","doi":"10.1002/ange.202206866","title":"Property‐Driven Development of Passively Permeable Macrocyclic Scaffolds Using Heterocycles**","year":2022,"lang":"en","type":"article","venue":"Angewandte Chemie","topic":"Chemical Synthesis and Analysis","field":"Biochemistry, Genetics and Molecular Biology","cited_by":9,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Lipophilicity; Chemistry; Amino acid; Combinatorial chemistry; Molecular dynamics; Membrane permeability; Membrane; Molecule; Permeability (electromagnetism); Stereochemistry; Computational chemistry; Organic chemistry; 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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001012329,0.000155291,0.0002228487,0.00003765964,0.0002201702,0.00001247604,0.0002549298,0.00006553757,0.0002459892],"category_scores_gemma":[0.00001764465,0.0001261192,0.0001609393,0.0001339432,0.00005252248,0.000003655077,0.0003786741,0.00005612875,0.000002747305],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00006499449,"about_ca_system_score_gemma":0.00008569005,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003065864,"about_ca_topic_score_gemma":0.00001045085,"domain_scores_codex":[0.9988739,0.00002490955,0.000279072,0.0003428511,0.0002255057,0.0002536937],"domain_scores_gemma":[0.9994842,0.000006568036,0.0001339031,0.000250329,0.00004800061,0.00007703446],"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":[0.00003527242,0.000106529,0.001731193,0.00002639678,0.0001109167,0.000002320057,0.00008613057,0.0001330293,0.9958025,9.539202e-7,0.0006366136,0.001328126],"study_design_scores_gemma":[0.0002477807,0.00003008606,0.0001479233,0.0000116972,0.00003767346,0.00001007641,0.0001315421,0.0000869498,0.9443323,0.000005808701,0.05476441,0.0001937342],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9980437,0.000409251,0.0001020172,0.00005979882,0.00002840698,0.00008317661,0.00002078794,0.000009653165,0.001243277],"genre_scores_gemma":[0.9968309,0.00002906703,0.001801792,0.0001065531,0.00008069514,0.00004056041,0.0001154036,0.000024655,0.0009704209],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.05412779,"threshold_uncertainty_score":0.514299,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02286459337782844,"score_gpt":0.2453111003332593,"score_spread":0.2224465069554309,"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."}}