{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.003997194,0.001691554,0.00179623,0.0006500132,0.001006105,0.001752884,0.002366486,0.002567916,0.004336607],"category_scores_gemma":[0.006968163,0.0005268169,0.001803816,0.0007682292,0.00101723,0.00168881,0.002445155,0.003323745,0.001156432],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001340963,"about_ca_system_score_gemma":0.003534049,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.007095246,"about_ca_topic_score_gemma":0.01561837,"domain_scores_codex":[0.9983268,0.0005719258,0.00005520333,0.0003003743,0.0004561508,0.0002894887],"domain_scores_gemma":[0.9962018,0.001917355,0.0001420045,0.0003480744,0.0008981356,0.0004926157],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.004267996,0.005308933,0.01990806,0.002476554,0.0009369519,0.001696059,0.0007966115,0.4901563,0.02296229,0.01563865,0.2714604,0.1643912],"study_design_scores_gemma":[0.004755664,0.02325941,0.0112083,0.0003367789,0.0006537483,0.002039972,0.001970893,0.7201215,0.05871937,0.01739908,0.1589774,0.0005580144],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9123803,0.004610055,0.02867282,0.005889741,0.001194087,0.00112758,0.01208869,0.004040177,0.02999643],"genre_scores_gemma":[0.8569455,0.001784399,0.08704722,0.002736719,0.0003056254,0.001460984,0.0294843,0.001143428,0.01909177],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007095246,"threshold_uncertainty_score":0.02113944,"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."}}