{"id":"W4409219119","doi":"10.1002/cmdc.202500099","title":"Improved C5‐Amide Bioisosteres for Human Neuraminidase 1 Inhibitors Based on 2‐Deoxy‐2,3‐Didehydro‐<i>N</i>‐Acetyl Neuraminic Acid","year":2025,"lang":"en","type":"article","venue":"ChemMedChem","topic":"Carbohydrate Chemistry and Synthesis","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"National Heart, Lung, and Blood Institute; National Institute of General Medical Sciences; Canadian Glycomics Network; National Institute of Allergy and Infectious Diseases; Natural Sciences and Engineering Research Council of Canada; University of California, San Francisco; Alliance de recherche numérique du Canada; National Institutes of Health; University of Alberta","keywords":"Bioisostere; Amide; Chemistry; Neuraminic acid; Stereochemistry; Neuraminidase; Isozyme; Enzyme; Moiety; Biochemistry; Combinatorial chemistry; Chemical synthesis; In vitro; Sialic acid","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":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.000280792,0.000777674,0.0007652601,0.0001768712,0.0003918406,0.000185053,0.0007908096,0.0006376478,0.0005223711],"category_scores_gemma":[0.0008236421,0.0007937246,0.000653916,0.0004409706,0.0002895342,0.0001334773,0.0001730268,0.0006048215,0.00002551238],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002756181,"about_ca_system_score_gemma":0.0001887735,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002372983,"about_ca_topic_score_gemma":0.00001422032,"domain_scores_codex":[0.9965607,0.00002892294,0.0008969241,0.001246409,0.0003344167,0.0009326073],"domain_scores_gemma":[0.9968798,0.0008043232,0.0003205913,0.001527049,0.0001554268,0.0003127802],"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":[0.0002283931,0.0003981841,0.000205536,0.001053017,0.00009549013,0.00001568507,0.00006211567,0.00001346018,0.9888092,0.00005942111,0.004971494,0.004087974],"study_design_scores_gemma":[0.002222976,0.00008691031,0.00002056446,0.0003661748,0.0001688577,0.000003466515,0.0002295384,0.003879691,0.9828783,0.0002835006,0.009129778,0.0007302338],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9604108,0.0001743912,0.00007530777,0.001679998,0.0003847262,0.0004219532,0.0002322834,0.0005185152,0.03610205],"genre_scores_gemma":[0.9891289,0.000008884687,0.000206043,0.001489731,0.0005303032,0.0004977725,0.0004055871,0.000115024,0.007617695],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02871818,"threshold_uncertainty_score":0.9994513,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0163020456987485,"score_gpt":0.2649237778475738,"score_spread":0.2486217321488253,"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."}}