{"id":"W3121571598","doi":"10.1002/hlca.202000214","title":"Probing BRD Inhibition Substituent Effects in Bulky Analogues of (+)‐JQ1","year":2021,"lang":"en","type":"article","venue":"Helvetica Chimica Acta","topic":"Protein Degradation and Inhibitors","field":"Biochemistry, Genetics and Molecular Biology","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Medical Research Council; Fundação de Apoio à Pesquisa do Distrito Federal; Engineering and Physical Sciences Research Council; Coordenação de Aperfeiçoamento de Pessoal de Nível Superior; Diamond Light Source; Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung; Agence Nationale de la Recherche; Conselho Nacional de Desenvolvimento Científico e Tecnológico; Ontario Ministry of Economic Development and Innovation","keywords":"Chemistry; Acetamide; Bromodomain; Cocrystal; Substituent; Selectivity; Stereochemistry; Potency; Protonation; Medicinal chemistry; In vitro; Biochemistry; Molecule; Organic chemistry; Hydrogen bond; Histone","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001180366,0.0001238348,0.0001639623,0.00006563052,0.00003194328,0.00001617202,0.00007909533,0.0001312047,0.00003443376],"category_scores_gemma":[0.0002456725,0.00012545,0.00007911119,0.0001788129,0.00007326307,0.000006298689,0.00009286754,0.0001025048,0.000007442921],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001907949,"about_ca_system_score_gemma":0.0000977202,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000006740464,"about_ca_topic_score_gemma":0.00004922312,"domain_scores_codex":[0.9990582,0.00006225858,0.0002589282,0.0002975329,0.0001316948,0.0001913864],"domain_scores_gemma":[0.9994814,0.00001905706,0.00007942162,0.0002763408,0.00008285166,0.00006096028],"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":[0.00003232095,0.0001365112,0.0007759124,0.00008391559,0.00001465427,0.000007505831,0.00005022877,0.000002530914,0.9974821,0.0005046389,0.0006982164,0.0002114164],"study_design_scores_gemma":[0.0005490546,0.0001022307,0.004409156,0.0001368092,0.00001027468,0.00001521734,0.00003032529,0.0000362796,0.9904407,0.0001642791,0.003968133,0.0001375753],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9974049,0.000249176,0.0001335318,0.0005046244,0.0001070402,0.0002080951,0.000009734687,0.00001180999,0.001371135],"genre_scores_gemma":[0.9983114,0.0001769442,0.00071748,0.000228861,0.00008974412,0.00002683499,0.0002752833,0.00001496673,0.0001584636],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007041484,"threshold_uncertainty_score":0.5115704,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008171548865990657,"score_gpt":0.230182806411968,"score_spread":0.2220112575459774,"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."}}