{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001485953,0.0002380264,0.0001887867,0.0001245505,0.00009427463,0.0002717605,0.0001907258,0.0002377271,0.0007402255],"category_scores_gemma":[0.0001993152,0.00009621153,0.000135581,0.00008792774,0.0002047643,0.0003432673,0.0002143075,0.0003338238,0.0002702181],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001849185,"about_ca_system_score_gemma":0.0001507368,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001976539,"about_ca_topic_score_gemma":0.0004823989,"domain_scores_codex":[0.9999465,0.00000664174,0.00000429346,0.00001357807,0.00001217895,0.00001684554],"domain_scores_gemma":[0.9998813,0.00002812242,0.00003826951,0.0000151598,0.00001565584,0.00002154038],"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":[0.00004059412,0.0000337349,0.00008209729,0.00004517347,0.00000495185,0.00005784192,0.00001682075,0.0008560536,0.995515,0.0008203561,0.00006640267,0.00246095],"study_design_scores_gemma":[0.00001365777,0.0005259639,0.0005309138,0.000005367715,0.000006675083,0.0001029868,0.000009614825,0.003462402,0.9923322,0.0001197777,0.00288096,0.000009589458],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9841674,0.001143926,0.01056325,0.00009490964,0.0000403401,0.0000886596,0.0001501598,0.0001839289,0.003567432],"genre_scores_gemma":[0.9931425,0.0007797334,0.005024119,0.00004585362,0.000008806522,0.0000467522,0.00009288365,0.0000239398,0.0008354786],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0007402255,"threshold_uncertainty_score":0.002476335,"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."}}