Lead generation of cysteine based mesenchymal epithelial transition (c-Met) kinase inhibitors: Using structure-based scaffold hopping, 3D-QSAR pharmacophore modeling, virtual screening, molecular docking, and molecular dynamics simulation.
Asmaa RaafatSamar MowafySahar M. AbouseriMarwa A. FouadNahla A. FaragPublished in: Comput. Biol. Medicine (2022)
Keyphrases
- drug discovery
- molecular dynamics
- virtual screening
- scientific data
- molecular dynamics simulations
- high performance computing
- early stage
- data management
- protein folding
- data collection
- biological systems
- systems biology
- fluid flow
- data mining
- binding sites
- computational fluid dynamics
- data processing
- hiv protease
- knowledge discovery