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

Wed, 01 Jan 2025 00:00:00 +0100

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 :
Active Learning-Guided Hit Optimization for the Leucine-Rich Repeat Kinase 2 WDR Domain Based on In Silico Ligand-Binding Affinities. J. Chem. Inf. Model. 65(11): 5706-5717 (2025)