{"id":"W4211101281","doi":"10.26434/chemrxiv-2022-nq98h","title":"Property-driven development of privileged macrocyclic scaffolds using heterocycles","year":2022,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Chemical Synthesis and Analysis","field":"Biochemistry, Genetics and Molecular Biology","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"","keywords":"Lipophilicity; Amino acid; Chemistry; Molecular dynamics; Combinatorial chemistry; Membrane permeability; Permeability (electromagnetism); Amino acid residue; Membrane; Stereochemistry; Computational chemistry; Biochemistry; Peptide sequence","routes":{"ca_aff":true,"ca_fund":false,"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":[0.000245369,0.0002168461,0.0002424163,0.0001589019,0.0001112725,0.0004055463,0.0002127678,0.0002562101,0.001042689],"category_scores_gemma":[0.000363127,0.0001376053,0.0001632932,0.0001217673,0.0002838,0.0004795479,0.0003508054,0.0004470157,0.0003813394],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002168244,"about_ca_system_score_gemma":0.0001947838,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001340054,"about_ca_topic_score_gemma":0.0003660027,"domain_scores_codex":[0.9999182,0.000009571729,0.000007044644,0.00002117659,0.00002280026,0.00002123672],"domain_scores_gemma":[0.9998374,0.00003750126,0.00005323964,0.00002864658,0.00001600901,0.00002714266],"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":[0.00009115773,0.00005966667,0.0002330898,0.0000836808,0.00001245414,0.0001418527,0.00003978829,0.004972069,0.9835666,0.003440892,0.0001136423,0.007245057],"study_design_scores_gemma":[0.0000315857,0.0007423182,0.0007286964,0.00001068191,0.00001452548,0.0001850105,0.00002021311,0.01143885,0.9791559,0.0007932353,0.006860887,0.00001804795],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.972656,0.001164288,0.02064146,0.000130329,0.00004092892,0.0001232408,0.0001798749,0.0003160205,0.004747852],"genre_scores_gemma":[0.987783,0.001111684,0.009755954,0.00006044602,0.00001021869,0.00007560271,0.0001081066,0.00004460131,0.001050336],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001042689,"threshold_uncertainty_score":0.003488183,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0282796265544365,"score_gpt":0.2695049679865389,"score_spread":0.2412253414321024,"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."}}