{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000254898,0.0007440676,0.0003944363,0.0002405793,0.0001010144,0.0002392063,0.0004690691,0.0004059424,0.001402187],"category_scores_gemma":[0.0001689902,0.0002536011,0.0003499223,0.0002482838,0.0001714445,0.0003567529,0.0002167202,0.0006955111,0.0005988255],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004808217,"about_ca_system_score_gemma":0.0002625285,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0007585413,"about_ca_topic_score_gemma":0.001422903,"domain_scores_codex":[0.9998777,0.00002403842,0.00001192253,0.00002362013,0.00003267371,0.00003008958],"domain_scores_gemma":[0.9999359,0.000009466582,0.00002076125,0.000007114356,0.00001161617,0.00001529709],"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":[0.000414741,0.0001404632,0.0001146636,0.0001221156,0.00001644468,0.0001380931,0.00002556708,0.000763629,0.9907792,0.0003484375,0.0001752366,0.006961593],"study_design_scores_gemma":[0.0003016529,0.00548858,0.001695834,0.00002741634,0.00007171625,0.0006151191,0.0000247863,0.001827899,0.9791838,0.0001005018,0.01063433,0.00002845177],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9643115,0.01508349,0.0125666,0.0002254871,0.0001350207,0.0002762757,0.001008432,0.0002083308,0.006184749],"genre_scores_gemma":[0.973191,0.008120148,0.01201299,0.0001886029,0.00003192822,0.0001867531,0.001769891,0.00004275244,0.004455931],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001402187,"threshold_uncertainty_score":0.004690826,"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."}}