{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002696287,0.0002922166,0.000458012,0.0001251756,0.0001210159,0.000222494,0.0004845421,0.000252913,0.002074454],"category_scores_gemma":[0.0002401767,0.0001548584,0.0001833096,0.0001492928,0.0002674028,0.0001707641,0.0001793387,0.000483009,0.0004574567],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004698639,"about_ca_system_score_gemma":0.00021489,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001273777,"about_ca_topic_score_gemma":0.001789303,"domain_scores_codex":[0.9998247,0.00003706396,0.00001247502,0.00003693323,0.00004835477,0.00004040188],"domain_scores_gemma":[0.9998783,0.00003252968,0.00003183137,0.00001252196,0.00001783927,0.00002699531],"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":[0.0003536214,0.00004899373,0.00007164245,0.00008012082,0.00001373202,0.00004744688,0.00001852982,0.0003103763,0.9977505,0.00008186992,0.0000696696,0.001153608],"study_design_scores_gemma":[0.00016638,0.001400693,0.0006266808,0.000005811899,0.00002573976,0.0002126842,0.0000179242,0.0007072001,0.993262,0.0000288149,0.003536085,0.00001013054],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9912778,0.003402961,0.002411009,0.00008176976,0.00006070658,0.00006988851,0.0004976216,0.00007831704,0.002119999],"genre_scores_gemma":[0.9941473,0.001066189,0.002315624,0.00006263815,0.00001564998,0.00004773929,0.0004880291,0.00002478896,0.001832071],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002074454,"threshold_uncertainty_score":0.006939709,"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."}}