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Current developments in and importance of high-performance computing in drug discovery.
1IBM Almaden Research Center, San Jose, CA 95120, USA. pitera@us.ibm.com
Current Opinion in Drug Discovery & Development
|April 28, 2009
Summary
High-performance computing trends like multi-core systems and accelerators are enhancing computer-aided drug discovery. These advancements in computational chemistry offer new capabilities for molecular modeling and biomolecular simulations.
Area of Science:
- Computational Chemistry
- High-Performance Computing
- Drug Discovery
Background:
- Current trends in high-performance computing (HPC) include multi-core systems, accelerators, and software frameworks for parallel applications.
- These HPC advancements are intersecting with computational chemistry.
- This convergence offers new possibilities for computer-aided drug discovery.
Purpose of the Study:
- To review the impact of HPC trends on computational chemistry.
- To highlight new capabilities for computer-aided drug discovery.
- To discuss the relevance of these computing changes for molecular modeling and biomolecular simulation.
Main Methods:
- Review of current trends in high-performance computing.
- Analysis of recent developments in computational chemistry.
- Focus on application domains of molecular modeling and biomolecular simulation.
Main Results:
- HPC trends are reshaping computational chemistry.
- New capabilities are emerging for computer-aided drug discovery.
- These changes are applicable to molecular modeling and biomolecular simulation.
Conclusions:
- The integration of HPC trends with computational chemistry is driving innovation in drug discovery.
- Molecular modeling and biomolecular simulation are key beneficiaries.
- These advancements also have implications for chemoinformatics and instrument data processing.
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