In silico screening of LRRK2 WDR domain inhibitors using deep docking and free energy simulations
Evgeny Gutkin, Filipp Gusev, Francesco Gentile, Fuqiang Ban, S. Benjamin Koby, Chamali Narangoda, Olexandr Isayev, Artem Cherkasov, Maria G. Kurnikova
Highlight
In this work, we combined Deep Docking and free energy MD simulations for the in silico screening and experimental validation for potential inhibitors of leucine rich repeat kinase 2 (LRRK2) targeting the WD40 repeat (WDR) domain.
Abstract
In this work, we combined Deep Docking and free energy MD simulations for the in silico screening and experimental validation for potential inhibitors of leucine rich repeat kinase 2 (LRRK2) targeting the WD40 repeat (WDR) domain.
Cite This Paper
@article{Gutkin2024a,
author = {Gutkin, Evgeny and Gusev, Filipp and Gentile, Francesco and Ban, Fuqiang and Koby, S. Benjamin and Narangoda, Chamali and Isayev, Olexandr and Cherkasov, Artem and Kurnikova, Maria G.},
title = {In silico screening of LRRK2 WDR domain inhibitors using deep docking and free energy simulations},
year = {2024},
journal = {Chemical Science},
volume = {15},
number = {23},
pages = {8800--8812},
doi = {10.1039/d3sc06880c},
url = {http://dx.doi.org/10.1039/D3SC06880C},
publisher = {Royal Society of Chemistry (RSC)},
researchAreas = {drug-discovery, experiment-automation},
highlight = {In this work, we combined Deep Docking and free energy MD simulations for the in silico screening and experimental validation for potential inhibitors of leucine rich repeat kinase 2 (LRRK2) targeting the WD40 repeat (WDR) domain.},
citations = {17}
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