{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004018823,0.0002383588,0.0003033916,0.00003508801,0.00004355554,0.00005280883,0.0004623761,0.0002131799,0.00003546267],"category_scores_gemma":[0.0002361021,0.000165166,0.0001367868,0.0001543957,0.0003215136,0.00002330102,0.0001952301,0.0005167171,0.000002505589],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002748601,"about_ca_system_score_gemma":0.0004487603,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000007596047,"about_ca_topic_score_gemma":3.407116e-7,"domain_scores_codex":[0.9980032,0.00005115908,0.0004573526,0.000297495,0.0008388576,0.0003519294],"domain_scores_gemma":[0.9985356,0.00001239484,0.0002600342,0.0002623044,0.000281472,0.0006482279],"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":[0.001202803,0.0001098972,0.0005599039,0.00008331543,0.0001204904,0.000113898,0.00005615641,0.000002739964,0.8737956,2.613808e-7,0.1234061,0.000548816],"study_design_scores_gemma":[0.001956483,0.0002408604,0.000007090591,0.0002951362,0.00005839472,0.0007141969,0.0005408227,0.00001202124,0.970658,0.00001205036,0.02529032,0.0002146196],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9913431,0.006129424,0.0003741475,0.001121124,0.0000827547,0.00009009244,0.000009076854,0.00001227451,0.0008380411],"genre_scores_gemma":[0.9944371,0.0001840871,0.0008496742,0.0003332571,0.0009466762,0.00000783555,0.00008209774,0.00004398185,0.003115308],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.09811582,"threshold_uncertainty_score":0.6735274,"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."}}