{"id":"W2401913982","doi":"10.1021/acs.jmedchem.5b00432","title":"Tankyrase 1 Inhibitors with Drug-like Properties Identified by Screening a DNA-Encoded Chemical Library","year":2015,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Biochemical and Molecular Research","field":"Biochemistry, Genetics and Molecular Biology","cited_by":64,"is_retracted":false,"has_abstract":true,"ca_institutions":"Structural Genomics Consortium; University of Toronto","funders":"Directorate-General for Research and Innovation; Eidgenössische Technische Hochschule Zürich; IngaBritt och Arne Lundbergs Forskningsstiftelse; Stiftelsen för Strategisk Forskning; Ministero dello Sviluppo Economico; Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung; Novartis Foundation","keywords":"Chemistry; Chemical library; Drug; Polymerase; DNA; Combinatorial chemistry; Drug discovery; Poly ADP ribose polymerase; IC50; Chemical synthesis; Stereochemistry; Biochemistry; Computational biology; In vitro; Small molecule; Pharmacology; Biology","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002570466,0.001032923,0.001111215,0.0009725494,0.0002393756,0.0004609969,0.0005275488,0.0004328878,0.003289474],"category_scores_gemma":[0.0003227603,0.0003245219,0.0004057793,0.001008073,0.0002640014,0.000248916,0.000296423,0.0006195144,0.0009582553],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006365479,"about_ca_system_score_gemma":0.0007826188,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0009001469,"about_ca_topic_score_gemma":0.002545859,"domain_scores_codex":[0.9997814,0.00002873275,0.00001643039,0.00004523508,0.00008552104,0.00004254775],"domain_scores_gemma":[0.9998172,0.00004044398,0.00003653158,0.00001236539,0.00004108448,0.0000523136],"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":[0.0003259132,0.0002913135,0.000346703,0.0002618674,0.00005778096,0.00031144,0.00002631245,0.002012072,0.9786878,0.0003273452,0.0003694994,0.01698209],"study_design_scores_gemma":[0.0005942118,0.004491059,0.002363277,0.00003613823,0.0002304672,0.001137475,0.00003380176,0.002260252,0.9770592,0.0001533934,0.01159646,0.00004425489],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9329684,0.013455,0.03004355,0.0005439504,0.0001257508,0.001978799,0.007960983,0.001163267,0.01176024],"genre_scores_gemma":[0.9172122,0.01093057,0.04234677,0.0004352388,0.00006810416,0.001073755,0.01450709,0.0001236736,0.01330269],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003289474,"threshold_uncertainty_score":0.01100433,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01494351893763414,"score_gpt":0.2303511788052581,"score_spread":0.2154076598676239,"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."}}