ASPET’s Journal of Pharmacology and Experimental Therapeutics is planning a new special collection titled "Computational Systems Pharmacology and Docking In Signal Pathways Analysis and Modulation for Neurodegenerative Diseases."
Computational systems pharmacology and molecular docking are transforming the study of signaling pathway dysregulation in neurodegenerative diseases by enabling multi-scale, mechanism-driven therapeutic discovery. Emerging approaches integrate network pharmacology, structural bioinformatics, and AI-driven modeling to identify dynamic pathway perturbations, allosteric targets, and multi-target intervention strategies. These methods allow the incorporation of heterogeneous datasets including genomics, proteomics, and neuroimaging to construct predictive models of disease progression and drug response. Advances in molecular dynamics simulations and machine learning are improving the reliability of docking and target validation, even for flexible or poorly resolved protein structures. Importantly, coupling computational prediction with experimental validation enhances translational relevance and accelerates precision medicine strategies.
This special collection highlights innovative frameworks that move beyond static models toward dynamic, systems-level modulation of signaling networks, enabling the rational design of effective and safe therapeutics for complex neurodegenerative disorders.
Original research articles and mini reviews will be considered.
Prospective submissions may focus on:
- Computational methods for target identification and signaling pathway analysis
- Network pharmacology and multi-target therapeutic strategies
- Integration of omics and clinical data for drug discovery
- Pharmacokinetic and pharmacodynamic modeling
- Machine learning approaches for drug–target interaction prediction
- Molecular docking and dynamic simulations
- Systems biology approaches to signaling pathway modulation
- Experimental validation of computational predictions
- Computational approaches to vascular dementia and related disorders
Article proposals, including the title, abstract, significance statement and full author information, should be submitted to the Journal of Pharmacology and Experimental Therapeutics (JPET@aspet.org). Special collection Associate Editor Styliani-Anna (Stella) E. Tsirka and Special collection Guest Editor Dr. Balaji Meriga will review the proposals for approval, and respond to the authors with comments and suggestions, before submission of the full article.
The submission deadline is March 15, 2027, and all submissions must adhere to the journal’s Guide for Authors.