Drug repurposing against SARS-CoV-2 receptor binding domain using ensemble-based virtual screening and molecular dynamics simulations.
Vikash KumarHaiguang LiuChun WuPublished in: Comput. Biol. Medicine (2021)
Keyphrases
- drug discovery
- virtual screening
- chemical structures
- chemical compounds
- early stage
- similarity searching
- molecular dynamics simulations
- high throughput
- scientific data
- biological systems
- data mining
- molecular dynamics
- discovery process
- scoring function
- data mining tools
- biological data
- fine grained
- feature selection
- databases