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Active Learning Guided Hit Optimization for the Leucine-Rich Repeat Kinase 2 WDR Domain Based on in Silico Ligand Binding Affinities

Filipp Gusev,Evgeny Gutkin,Francesco Gentile,Fuqiang Ban, S Benjamin Koby,Fengling Li,Irene Chau,Suzanne Ackloo,Cheryl H Arrowsmith,Albina Bolotokova,Pegah Ghiabi,Elisa Gibson,Levon Halabelian,Scott Houliston,Rachel J Harding,Ashley Hutchinson,Peter Loppnau,Sumera Perveen,Almagul Seitova,Hong Zeng,Matthieu Schapira,Artem Cherkasov,Olexandr Isayev,Maria G Kurnikova

Journal of chemical information and modeling（2025）

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