Molecular Dynamics-Based Virtual Screening: Accelerating the Drug Discovery Process by High-Performance Computing.
Hu GeYu WangChanjuan LiNanhao ChenYufang XieMengyan XuYingyan HeXinchun GuRuibo WuQiong GuLiang ZengJun XuPublished in: J. Chem. Inf. Model. (2013)
Keyphrases
- discovery process
- molecular dynamics
- high performance computing
- virtual screening
- drug discovery
- massively parallel
- knowledge discovery
- parallel computing
- computing systems
- data mining
- grid computing
- computing resources
- learning process
- similarity searching
- fault tolerance
- databases
- high throughput
- energy efficiency
- computing environments
- binding sites
- graphical models
- multimedia