DOVIS: A Tool for High-Throughput Virtual Screening
Author Information
Author(s): Zhang Shuxing, Kumar Kamal, Jiang Xiaohui, Wallqvist Anders, Reifman Jaques
Primary Institution: Biotechnology HPC Software Applications Institute, Telemedicine and Advanced Technology Research Center, US Army Medical Research and Materiel Command
Hypothesis
Can DOVIS efficiently dock millions of compounds using AutoDock on a Linux cluster?
Conclusion
DOVIS simplifies and automates the process of high-throughput virtual screening, making it easier for users to dock large numbers of compounds.
Supporting Evidence
- DOVIS can dock 500 to 1,000 compounds per processor per day.
- The implementation achieves near-optimal performance with a near-linear speedup as a function of the number of CPUs.
- DOVIS integrates with queuing systems to manage large-scale docking jobs efficiently.
Takeaway
DOVIS is like a super-fast robot that helps scientists find the best medicines by quickly testing millions of tiny molecules.
Methodology
DOVIS uses AutoDock as the docking engine and runs in parallel on a Linux cluster, automating the docking process through a graphical user interface.
Limitations
The efficiency of DOVIS can be compromised if the queuing system does not allow all CPUs to be launched simultaneously.
Digital Object Identifier (DOI)
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