Virtual screening workflow for glycogen synthase kinase 3β inhibitors: convergence of ligand-based and structure-based approaches
2011
Finding Inhibitors for a Key Protein in Diabetes and Alzheimer's
Sample size: 7500
publication
Evidence: moderate
Author Information
Author(s): Palyulin VA, Osolodkin DI, Zefirov NS
Primary Institution: Department of Chemistry, Moscow State University
Hypothesis
Can a combination of ligand-based and structure-based screening effectively identify GSK-3β inhibitors?
Conclusion
The study successfully identified 2500 potential GSK-3β inhibitors using a combination of computational methods.
Supporting Evidence
- GSK-3β inhibitors have potential applications in treating diabetes and Alzheimer's disease.
- The study identified 2500 reasonable hits through structure-based screening.
- Ligand-based screening identified 5000 hits, some overlapping with structure-based results.
- The combination of ROCS and FRED methods provides a quick way to identify potential drug candidates.
Takeaway
The researchers used computer methods to find new drugs that could help with diabetes and Alzheimer's by looking for specific proteins.
Methodology
The study used structure-based and ligand-based screening methods to search for GSK-3β inhibitors in the ZINC database.
Digital Object Identifier (DOI)
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