{"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":"codex-gemma-dda1882f352a","candidate_categories":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.00008315039,0.000175207,0.0001668259,0.00002635088,0.00008372869,0.00003662466,0.0001423032,0.0003289212,0.001221331],"category_scores_gemma":[0.00006182231,0.0001717552,0.00009900329,0.0001759661,0.000116227,0.0001322047,0.00005933436,0.0002997425,0.0002673509],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002077685,"about_ca_system_score_gemma":0.00003266607,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000007529924,"about_ca_topic_score_gemma":3.599593e-7,"domain_scores_codex":[0.9989001,0.00001221402,0.0003155677,0.0004041785,0.0000983542,0.0002696365],"domain_scores_gemma":[0.9993676,0.0001447678,0.00007077555,0.0002750977,0.00004550244,0.00009627078],"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":[0.00002101671,0.00005510859,0.00002112165,0.0002338612,0.00002848375,0.000002022444,0.00002560628,6.065767e-7,0.9472047,0.0007155745,0.04829154,0.003400361],"study_design_scores_gemma":[0.0002162887,0.000007615733,6.674966e-7,0.00005103808,0.0000304883,0.00003104018,0.00005095426,0.0001311574,0.8102584,0.002125352,0.1869398,0.0001571366],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9845504,0.0007840427,0.001871707,0.002668485,0.0001263252,0.0001112393,0.00046001,0.0004153425,0.009012426],"genre_scores_gemma":[0.9935513,0.0003246593,0.0002108508,0.0001642215,0.0003057099,0.0001179961,0.003470377,0.00001800515,0.001836875],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1386483,"threshold_uncertainty_score":0.9996917,"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."}}