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Article

Discovery of potent and selective LRRK2 inhibitors with preserved activity against the G2019S mutant via multi-stage virtual screening.

Journal of computer-aided molecular design - 6 Jun 2026

Ma Yan, Yang Xinle, Wang Wentao, Chen Roufen, Jiang Rongkuan, Xu Lei, Dong Xiaowu, Lu Yan

Abstract excerpt

Targeting leucine-rich repeat kinase 2 (LRRK2) has emerged as a promising strategy for the treatment of Parkinson's disease (PD). Here, we report the identification of newly identified LRRK2 inhibitors using a multi-stage virtual screening strategy that integrates molecular docking, AI-driven predictive modeling, molecular dynamics (MD) simulations, and binding free energy change (ΔΔG) calculations. A library of...

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Identifiers

PMID: 42249205
DOI: 10.1007/s10822-026-00840-3

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 4 Sept 2026.

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