{"id":"W4414995047","doi":"10.1039/d5md00777a","title":"Discovery of an internal alkyne warhead scaffold for irreversible hTG2 inhibition","year":2025,"lang":"en","type":"article","venue":"RSC Medicinal Chemistry","topic":"Chemical Reactions and Isotopes","field":"Pharmacology, Toxicology and Pharmaceutics","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa","funders":"Natural Sciences and Engineering Research Council of Canada; Canadian Institutes of Health Research","keywords":"Warhead; Scaffold; Tissue transglutaminase; Covalent bond; Small molecule; Electrophile; Scaffold protein; Peptidomimetic; Enzyme","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":[],"consensus_categories":[],"category_scores_codex":[0.0002867499,0.00014006,0.0002381161,0.00004181603,0.00008471394,0.000009621148,0.0001532703,0.000245794,0.0004603346],"category_scores_gemma":[0.0001745473,0.0001288849,0.0001095207,0.0001407413,0.0001923633,0.0001454894,0.00005120546,0.0003608546,0.000004409783],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00008891376,"about_ca_system_score_gemma":0.0001211808,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003194698,"about_ca_topic_score_gemma":0.00000378829,"domain_scores_codex":[0.9990832,0.000025803,0.0003075185,0.0002405888,0.000114993,0.0002279608],"domain_scores_gemma":[0.9992541,0.0002793225,0.0001052868,0.0001586747,0.00009161158,0.0001110035],"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":[0.0005511274,0.000314688,0.0005782461,0.000465004,0.0000914364,0.00000684285,0.00005594122,0.000007108712,0.9806741,0.000299815,0.01042374,0.006531955],"study_design_scores_gemma":[0.001564596,0.00007265553,0.0001596303,0.0001731095,0.000158329,0.00001766027,0.0002493636,0.0005858285,0.9480904,0.0009481648,0.04787249,0.0001077549],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9777241,0.0004658579,0.00101485,0.0007530741,0.000442833,0.0001784418,0.00008515314,0.00003424067,0.01930148],"genre_scores_gemma":[0.9908866,0.00008706962,0.0001958539,0.0006049048,0.0003278783,0.00003950363,0.0001306504,0.000009093732,0.007718489],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03744875,"threshold_uncertainty_score":0.5255772,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0551238928663141,"score_gpt":0.4231576791249889,"score_spread":0.3680337862586748,"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."}}