Pharmacophore-enabled virtual screening, molecular docking and molecular dynamics studies for identification of potent and selective histone deacetylase 8 inhibitors.
Kriti KashyapRita KakkarPublished in: Comput. Biol. Medicine (2020)
Keyphrases
- drug discovery
- molecular dynamics
- virtual screening
- scientific data
- binding sites
- chemical structures
- molecular dynamics simulations
- high performance computing
- similarity searching
- data management
- database
- sequence data
- data collection
- gene expression
- protein folding
- high throughput
- biological systems
- early stage
- data mining
- systems biology
- scoring function
- discovery process
- knowledge discovery
- wireless sensor networks