{"id":"W4404059365","doi":"10.1021/acs.jcim.4c01267","title":"CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson’s Disease Associated Protein","year":2024,"lang":"en","type":"article","venue":"Journal of Chemical Information and Modeling","topic":"RNA and protein synthesis mechanisms","field":"Biochemistry, Genetics and Molecular Biology","cited_by":25,"is_retracted":false,"has_abstract":true,"ca_institutions":"Ontario Institute for Cancer Research; University of Ottawa; Treventis (Canada); Princess Margaret Cancer Centre; University of British Columbia; University of Toronto; University Health Network; Structural Genomics Consortium","funders":"Office of Research Infrastructure Programs, National Institutes of Health; Janssen Pharmaceuticals; Horizon 2020 Framework Programme; Office of Science; National Institutes of Health; Innovative Medicines Initiative; McGill University; Deutsche Forschungsgemeinschaft; Genentech; Alexander von Humboldt-Stiftung; Kungliga Tekniska Högskolan; Argonne National Laboratory; National Institute of General Medical Sciences; Ontario Genomics Institute; Merck KGaA; Bundesministerium für Bildung und Forschung; Strategic Innovation Fund; German Network for Bioinformatics Infrastructure; Ontario Genomics; Genome Canada; Diamond Light Source; Bayer; Bristol-Myers Squibb Foundation; University of Missouri; Pfizer; European Federation of Pharmaceutical Industries and Associations; Takeda Pharmaceutical Company; Bristol-Myers Squibb; Boehringer Ingelheim; Structural Genomics Consortium; Michael J. Fox Foundation for Parkinson's Research; European Commission; U.S. Department of Energy; National Science Foundation","keywords":"LRRK2; Parkinson's disease; Disease; Cache; Computer science; Medicine; Cancer research; Parallel computing; Internal medicine","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0006687287,0.00007902622,0.0001107892,0.00003736924,0.00003428024,0.00004411757,0.00009877196,0.00008212158,0.000007868864],"category_scores_gemma":[0.0002077414,0.00005155329,0.00009926741,0.00003773862,0.00002261245,0.00003376169,0.00003898011,0.0001242865,9.274414e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001224477,"about_ca_system_score_gemma":0.00007360072,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00000172874,"about_ca_topic_score_gemma":1.713577e-7,"domain_scores_codex":[0.9992095,0.00003704364,0.0004297865,0.00005496155,0.0001701056,0.00009860013],"domain_scores_gemma":[0.9995398,0.00001482435,0.0001800089,0.00006709118,0.0001254488,0.0000728093],"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":[0.0001397349,0.00002296028,0.000006766342,0.0001180955,0.00006968169,0.000001654411,0.0005508314,0.0004677528,0.9920343,0.0005058489,0.000224947,0.005857474],"study_design_scores_gemma":[0.0007448122,0.0001924605,0.000005216464,0.0006167603,0.00007888145,0.00002520445,0.0008997184,0.1036954,0.8543917,0.005793556,0.03329268,0.0002636478],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9667335,0.003287448,0.02861197,0.0009872207,0.0000620096,0.0001183927,0.00000786899,0.00000531308,0.0001863008],"genre_scores_gemma":[0.9984846,0.0003006393,0.0009714807,0.00009755731,0.0001097274,0.000006600501,0.00001264172,0.000005985498,0.00001077748],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1376425,"threshold_uncertainty_score":0.2102282,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01495114044525023,"score_gpt":0.2424424848910467,"score_spread":0.2274913444457964,"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."}}