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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
Gusev, Filipp, Gutkin, Evgeny, Gentile, Francesco, Ban, Fuqiang, Koby, S. Benjamin, Li, Fengling, Chau, Irene, Ackloo, Suzanne, Arrowsmith, Cheryl H., Bolotokova, Albina, Ghiabi, Pegah, Gibson, Elisa, Halabelian, Levon, Houliston, Scott, Harding, Rachel J., Hutchinson, Ashley, Loppnau, Peter, Perveen, Sumera, Seitova, Almagul, Zeng, Hong, Schapira, Matthieu, Cherkasov, Artem, Isayev, Olexandr, Kurnikova, Maria G.
Published in Journal of chemical information and modeling (09.06.2025)
Published in Journal of chemical information and modeling (09.06.2025)
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Journal Article
Active Learning Guided Hit Optimization for the Leucine-Rich Repeat Kinase 2 WDR Domain Based on In Silico Ligand Binding Affinities
Gusev, Filipp, Gutkin, Evgeny, Gentile, Francesco, Ban, Fuqiang, Koby, S. Benjamin, Li, Fengling, Chau, Irene, Ackloo, Suzanne, Arrowsmith, Cheryl H., Bolotokova, Albina, Ghiabi, Pegah, Gibson, Elisa, Halabelian, Levon, Houliston, Scott, Harding, Rachel J., Hutchinson, Ashley, Loppnau, Peter, Perveen, Sumera, Seitova, Almagul, Zeng, Hong, Schapira, Matthieu, Isayev, Olexandr, Cherkasov, Artem, Kurnikova, Maria G.
Published in ChemRxiv
Published in ChemRxiv
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Paper
Redox active or thiol reactive? Optimization of rapid screens to identify less evident nuisance compounds
Proj, Matic, Knez, Damijan, Sosič, Izidor, Gobec, Stanislav
Published in Drug discovery today (01.06.2022)
Published in Drug discovery today (01.06.2022)
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Journal Article