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Title: In silico screening of LRRK2 WDR domain inhibitors using deep docking and free energy simulations
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.  more » « less
Award ID(s):
2154447
PAR ID:
10554383
Author(s) / Creator(s):
; ; ; ; ; ; ; ;
Publisher / Repository:
RSC
Date Published:
Journal Name:
Chemical Science
Volume:
15
Issue:
23
ISSN:
2041-6520
Page Range / eLocation ID:
8800 to 8812
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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