{"id":"W4393857115","doi":"10.1021/acschembio.3c00805","title":"Reversible Covalent Inhibition─Desired Covalent Adduct Formation by Mass Action","year":2024,"lang":"en","type":"article","venue":"ACS Chemical Biology","topic":"Click Chemistry and Applications","field":"Chemistry","cited_by":35,"is_retracted":false,"has_abstract":true,"ca_institutions":"Brock University","funders":"Brock University","keywords":"Covalent bond; Adduct; Chemistry; Combinatorial chemistry; Non-covalent interactions; Stereochemistry; Organic chemistry; Molecule","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":[0.0009592377,0.001267995,0.0007273178,0.0004957821,0.0005248094,0.001001765,0.001344408,0.001146833,0.006532633],"category_scores_gemma":[0.0008199337,0.0006399393,0.0006498481,0.0005808771,0.001073565,0.002021315,0.001267794,0.002490626,0.003473281],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001023075,"about_ca_system_score_gemma":0.0006186621,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000740783,"about_ca_topic_score_gemma":0.001415465,"domain_scores_codex":[0.999239,0.00009013193,0.00004168602,0.0001695978,0.0003105588,0.0001490259],"domain_scores_gemma":[0.9997348,0.00006613434,0.00007031739,0.00004762583,0.00005051741,0.00003052454],"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":[0.0002680451,0.0004519488,0.0007199335,0.00421404,0.0001459305,0.001074492,0.0003179788,0.002908355,0.6910173,0.116592,0.02506231,0.1572276],"study_design_scores_gemma":[0.00003401004,0.0008598602,0.0004393835,0.0001135016,0.00003933674,0.001039121,0.0000303139,0.003252042,0.7093889,0.005310268,0.2794242,0.00006914533],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.109672,0.1768871,0.5126431,0.005664722,0.004638358,0.00173793,0.001655266,0.004846444,0.182255],"genre_scores_gemma":[0.6226977,0.1639426,0.09388344,0.003232895,0.001285567,0.001352003,0.001888792,0.000531875,0.1111853],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.006532633,"threshold_uncertainty_score":0.02185386,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03287003670400734,"score_gpt":0.2916280237356711,"score_spread":0.2587579870316638,"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."}}