CACHE Publications

2024

• CACHE Challenge #1: Docking with GNINA Is All You Need, J Chem Inf Model., Dec 9, 2024.
• CACHE Challenge #1: targeting the WDR domain of LRRK2, a Parkinson’s Disease associated protein, J Chem Inf Model., Nov. 5, 2024.
• Subpocket Similarity-Based Hit Identification for Challenging Targets: Application to the WDR Domain of LRRK2, J Chem Inf Model 2024; 64(13):5344-5355.
• In silico screening of LRRK2 WDR domain inhibitors using deep docking and free energy simulations, Chem Sci. 2024; 15(23):8800-8812.
• When can AI deliver the drug discovery hits?, Nat Rev Drug Discov. 2024; 23(3):159-161.
• Open-source competition finds potential candidates for Parkinson’s disease drugs, Chemical & Engineering News, Jan. 24, 2024.

2022

• CACHE (Critical Assessment of Computational Hit-finding Experiments): A public–private partnership benchmarking initiative to enable the development of computational methods for hit-finding, Nat Rev Chem. 2022; 6(4):287-295.