{"id":"W4360825536","doi":"10.1021/jacs.2c09387","title":"High Accuracy Prediction of PROTAC Complex Structures","year":2023,"lang":"en","type":"article","venue":"Journal of the American Chemical Society","topic":"Protein Degradation and Inhibitors","field":"Biochemistry, Genetics and Molecular Biology","cited_by":54,"is_retracted":false,"has_abstract":true,"ca_institutions":"Sinai Health System; Lunenfeld-Tanenbaum Research Institute; Ontario Institute for Cancer Research; University of Toronto","funders":"Division of Computing and Communication Foundations; National Institute of General Medical Sciences; Division of Mathematical Sciences; National Science Foundation; Ontario Institute for Cancer Research; Office of the Director; Government of Ontario","keywords":"Chemistry; Ternary complex; DNA ligase; Ubiquitin ligase; Docking (animal); Ternary operation; Computational biology; Linker; Protein degradation; Ubiquitin; Biological system; Biochemistry; Computer science; DNA; Biology","routes":{"ca_aff":true,"ca_fund":true,"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":[0.0007169027,0.0009347787,0.0008716484,0.0006067993,0.0005530361,0.000864665,0.0008749227,0.001182382,0.001043522],"category_scores_gemma":[0.002150038,0.0005192098,0.0008206231,0.0004471858,0.0003260912,0.0009230848,0.0004608193,0.001207791,0.00046529],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001074705,"about_ca_system_score_gemma":0.001119164,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005169533,"about_ca_topic_score_gemma":0.006870416,"domain_scores_codex":[0.9995973,0.00009575827,0.00002365223,0.0001101959,0.0001322912,0.00004099905],"domain_scores_gemma":[0.9991435,0.000347634,0.0001015865,0.0001789696,0.0001724527,0.00005579312],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001154072,0.00007439743,0.003404343,0.00004079984,0.00005969428,0.00009266905,0.00002974624,0.9714247,0.01112452,0.001568759,0.0007253661,0.01133963],"study_design_scores_gemma":[0.000004183667,0.0000109521,0.0002365844,0.000001270759,0.000004042485,0.00001550381,0.000004513349,0.9963586,0.002770853,0.0004741701,0.0001158435,0.00000346816],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6196409,0.0004117512,0.3725388,0.0002942562,0.00003820825,0.0000550289,0.001184766,0.003350571,0.00248571],"genre_scores_gemma":[0.916711,0.0001319024,0.08031105,0.00004253882,0.000008493334,0.00005604767,0.001744623,0.0002086606,0.0007855853],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005169533,"threshold_uncertainty_score":0.01027888,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01534936670500082,"score_gpt":0.2690590210778986,"score_spread":0.2537096543728978,"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."}}