Identifying and characterising promising small molecule inhibitors of kinesin spindle protein using ligand-based virtual screening, molecular docking, molecular dynamics and MM‑GBSA calculations.
Samia A. ElseginyPublished in: J. Comput. Aided Mol. Des. (2024)
Keyphrases
- virtual screening
- drug discovery
- molecular dynamics
- scientific data
- chemical compounds
- similarity searching
- molecular dynamics simulations
- drug design
- early stage
- data management
- high performance computing
- high throughput
- biological systems
- similarity search
- data collection
- database
- discovery process
- protein folding