In silico screening of LRRK2 WDR domain inhibitors using deep docking and free energy simulations

• DOI: 10.1039/d3sc06880c
• Publication Date: 2024-04-11T11:00:42Z
• Authors: Evgeny Gutkin; Filipp Gusev; Francesco Gentile; Fuqiang Ban; S. Benjamin Koby; Chamali Narangoda; Olexandr Isayev; Artem Cherkasov; Maria G. Kurnikova
• Keywords: Docking (animal)

In this work, we combined Deep Docking and free energy MD simulations for the in silico screening experimental validation potential inhibitors of leucine rich repeat kinase 2 (LRRK2) targeting WD40 (WDR) domain.