Investigation of Unprecedented Sites and Proposition of New Ligands for Programmed Cell Death Protein I through Molecular Dynamics with Probes and Virtual Screening.
Luca AndradeAline AlbuquerqueAndrielly Santos-CostaDisraeli VasconcelosWilson SavinoGeraldo Rodrigues SartoriJoão Herminio Martins Da SilvaPublished in: J. Chem. Inf. Model. (2022)
Keyphrases
- virtual screening
- molecular dynamics
- drug discovery
- scientific data
- similarity searching
- molecular dynamics simulations
- high performance computing
- high throughput
- binding sites
- protein folding
- similarity search
- scoring function
- chemical compounds
- drug design
- massively parallel
- biological systems
- fluid flow
- high dimensional