ArticleJournal of computer-aided molecular design2026
Discovery of potent and selective LRRK2 inhibitors with preserved activity against the G2019S mutant via multi-stage virtual screening.
Article in Journal of computer-aided molecular design, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
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 8,617 drug-like small molecules was screened, and ΔΔG analysis was subsequently used as a post-screening prioritization step to identify candidates predicted to maintain or enhance binding affinity against the pathogenic G2019S mutant. Notably, compound 3 exhibited an IC
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