Toward Fully Automated High Performance Computing Drug Discovery: A Massively Parallel Virtual Screening Pipeline for Docking and Molecular Mechanics/Generalized Born Surface Area Rescoring to Improve Enrichment.
Xiaohua ZhangSergio E. WongFelice C. LightstonePublished in: J. Chem. Inf. Model. (2014)
Keyphrases
- massively parallel
- high performance computing
- drug discovery
- fully automated
- virtual screening
- similarity searching
- parallel computing
- fine grained
- chemical compounds
- early stage
- high throughput
- data mining
- systems biology
- scoring function
- scientific data
- binding sites
- data mining tools
- complex systems
- parallel machines
- low cost
- biological systems
- metric space
- sensor networks
- np hard
- bayesian networks