{"id":"W4413370978","doi":"10.1002/ange.202508121","title":"Fragment‐Based Drug Discovery of Novel High‐affinity, Selective, and Anti‐inflammatory Inhibitors of the Keap1‐Nrf2 Protein‐Protein Interaction","year":2025,"lang":"en","type":"article","venue":"Angewandte Chemie","topic":"Genomics, phytochemicals, and oxidative stress","field":"Biochemistry, Genetics and Molecular Biology","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"National Institutes of Health; H. Lundbeck A/S; Fabrikant Einar Willumsens Mindelegat; Hartmann Fonden; NIH Office of the Director; Novo Nordisk Fonden; Eva og Henry Frænkels Mindefond; China Scholarship Council; Vetenskapsrådet; Common Fund; Lundbeckfonden; European Federation of Pharmaceutical Industries and Associations; Svenska Forskningsrådet Formas; Horizon 2020; Hørslev-Fonden; VINNOVA; European Commission; National Institute of General Medical Sciences; Diamond Light Source; Novo Nordisk; Th. Maigaards Eftf. Fru Lily Benthine Lunds Fond af 1.6. 1978; McGill University; University of Dundee","keywords":"Chemistry; Drug discovery; KEAP1; Drug; Protein–protein interaction; Fragment (logic); Computational biology; Combinatorial chemistry; Pharmacology; Biochemistry; Medicine; Biology; Computer science","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001803214,0.0006146884,0.0005670448,0.0002929179,0.0001909632,0.0003134481,0.0006595911,0.0002507987,0.001953702],"category_scores_gemma":[0.0001158529,0.0002042947,0.0003220445,0.0003172419,0.0001708987,0.0002919952,0.0003675398,0.0005307568,0.0005286673],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004831018,"about_ca_system_score_gemma":0.0003501721,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0007488104,"about_ca_topic_score_gemma":0.001781974,"domain_scores_codex":[0.9999086,0.00001369976,0.000006405882,0.00001974476,0.00002767614,0.00002387945],"domain_scores_gemma":[0.9999558,0.000005944596,0.00001070757,0.000005858207,0.00001298231,0.000008757102],"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":[0.0004206905,0.0004485408,0.0003794657,0.0004575921,0.00009516055,0.0002715594,0.00005977584,0.005105403,0.9677563,0.001446133,0.001034695,0.02252466],"study_design_scores_gemma":[0.000458513,0.003430245,0.001213205,0.00002724335,0.0001270072,0.0005733616,0.00003962814,0.006745072,0.9719065,0.0002359577,0.01520985,0.00003346068],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9565744,0.01219577,0.020363,0.0003546471,0.00008854301,0.0005049127,0.001622241,0.0004145938,0.007881897],"genre_scores_gemma":[0.9789595,0.005272783,0.008594077,0.0001452748,0.00001333765,0.0001529382,0.001464552,0.00004709038,0.005350552],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001953702,"threshold_uncertainty_score":0.006535769,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006907696816988772,"score_gpt":0.227181906309868,"score_spread":0.2202742094928792,"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."}}