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Structure-Based Virtual Screening of Commercially Available Compound Libraries
1Center for Integrative Chemical Biology and Drug Discovery, Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, Campus Box 7363, Marsico Hall, room 3205, 125 Mason Farm Road, Chapel Hill, NC, 27599-7363, USA. dmitri.kireev@unc.edu.
Methods in Molecular Biology (Clifton, N.J.)
|June 19, 2016
Summary
Structure-based virtual screening (SBVS) efficiently identifies potential Mer kinase inhibitors from commercial libraries. This computational approach aids drug discovery by predicting compound binding, even without physical compound access.
Area of Science:
- Computational chemistry
- Drug discovery
- Structural biology
Background:
- Virtual screening (VS) is a powerful tool for identifying potential drug candidates.
- Structure-based VS (SBVS) offers insights into compound-target interactions, crucial for rational drug design.
- SBVS is ideal for academic and small biotech settings lacking extensive compound libraries.
Purpose of the Study:
- To describe the SBVS of commercial compound libraries for Mer kinase inhibitors.
- To demonstrate a cost-effective hit-finding strategy for academic research.
Main Methods:
- Utilized the Glide docking algorithm for virtual screening.
- Implemented a post-docking filter using structural protein-ligand interaction fingerprints (SPLIF).
- Screened available commercial compound libraries against Mer kinase.
Main Results:
- Successfully applied SBVS to identify potential Mer kinase inhibitors.
- The combination of docking and SPLIF filtering provided a robust screening protocol.
- Demonstrated the feasibility of screening large, external compound libraries computationally.
Conclusions:
- SBVS is an effective method for discovering inhibitors of Mer kinase.
- This approach facilitates hit-to-lead progression by elucidating binding mechanisms.
- SBVS offers a valuable alternative for drug discovery in resource-limited environments.
