{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002030837,0.0006896053,0.0006099844,0.0003250123,0.0001481786,0.0003196656,0.000582037,0.0003314094,0.002018084],"category_scores_gemma":[0.0003282029,0.0002588002,0.0004245146,0.0003497435,0.0001607866,0.0002118139,0.000373315,0.0004500703,0.0004145255],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005536001,"about_ca_system_score_gemma":0.0003683088,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001249613,"about_ca_topic_score_gemma":0.002719268,"domain_scores_codex":[0.999891,0.00001567525,0.000004975856,0.00002574575,0.00003607047,0.00002639299],"domain_scores_gemma":[0.9999591,0.00001085612,0.000009636336,0.000005757204,0.000005137076,0.000009530747],"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":[0.00136152,0.0004610741,0.002499922,0.0004662791,0.0002268953,0.000419305,0.00006850804,0.21057,0.7153461,0.003210356,0.001089512,0.06428058],"study_design_scores_gemma":[0.0006974015,0.003295182,0.002563467,0.00004447798,0.00020869,0.0003470948,0.00006884044,0.263702,0.7152413,0.001076014,0.01268402,0.00007152875],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.940865,0.003381351,0.04745821,0.0001920866,0.00003872232,0.0002529927,0.0009679513,0.0008481385,0.0059956],"genre_scores_gemma":[0.9670548,0.001464744,0.02836534,0.00005221746,0.000003384126,0.0001129937,0.0009017604,0.00004534967,0.001999473],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002018084,"threshold_uncertainty_score":0.00675118,"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."}}