{"id":"W2221511519","doi":"10.1021/acs.jmedchem.5b01527","title":"Docking and Linking of Fragments To Discover Jumonji Histone Demethylase Inhibitors","year":2015,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Epigenetics and DNA Methylation","field":"Biochemistry, Genetics and Molecular Biology","cited_by":50,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"University of California, San Francisco; Arthritis Research UK; Rosetrees Trust; Versus Arthritis; Engineering and Physical Sciences Research Council; Wellcome; Canadian Institutes of Health Research; National Institute of General Medical Sciences; National Institute for Health and Care Research; V Foundation for Cancer Research; Structural Genomics Consortium; Chicago Community Trust; Wellcome Trust","keywords":"Chemistry; Docking (animal); Demethylase; Enzyme; Stereochemistry; Active site; Small molecule; Biochemistry; Structure–activity relationship; Computational biology; Combinatorial chemistry; Histone; In vitro; Gene; Biology","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":[0.0006154596,0.0001034157,0.0001989944,0.00003923106,0.00002146768,0.000008294244,0.0001114128,0.0001077673,0.000005343354],"category_scores_gemma":[0.0003904589,0.00008711933,0.00005809883,0.00006659845,0.0000567922,0.000005557231,0.00007488123,0.0001379477,3.163154e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003138435,"about_ca_system_score_gemma":0.0001366854,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000007172674,"about_ca_topic_score_gemma":0.000001255134,"domain_scores_codex":[0.9989712,0.00002441744,0.0004085589,0.0001251366,0.0003505205,0.0001201334],"domain_scores_gemma":[0.9990389,0.00001730125,0.0003339084,0.0001217856,0.0002361009,0.0002519465],"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":[0.0001270198,0.00003708301,0.009287194,0.00006013413,0.00003686855,0.00001249795,0.0001763836,0.0002018743,0.9852148,8.235583e-7,0.0004096604,0.00443565],"study_design_scores_gemma":[0.0008169063,0.0003752964,0.0008894103,0.0001734552,0.0000460208,0.00004108292,0.0002316211,0.00001531048,0.9877293,0.0001087872,0.009476945,0.00009583902],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9904322,0.006909538,0.001690819,0.0001851764,0.0001895232,0.00003757746,0.000002434288,0.000001136361,0.000551563],"genre_scores_gemma":[0.9975949,0.0002484998,0.001271804,0.00006207373,0.0006970722,7.345238e-7,0.000006577324,0.0000112295,0.0001071339],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009067285,"threshold_uncertainty_score":0.3552623,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01629386016656291,"score_gpt":0.3033385996835684,"score_spread":0.2870447395170055,"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."}}