A Pipeline To Enhance Ligand Virtual Screening: Integrating Molecular Dynamics and Fingerprints for Ligand and Proteins.
Francesca SpyrakisPaolo BenedettiSergio DecherchiWalter RocchiaAndrea CavalliStefano AlcaroFrancesco OrtusoMassimo BaroniGabriele CrucianiPublished in: J. Chem. Inf. Model. (2015)
Keyphrases
- virtual screening
- molecular dynamics
- drug discovery
- similarity searching
- protein folding
- chemical compounds
- scientific data
- molecular dynamics simulations
- binding sites
- high throughput
- scoring function
- high performance computing
- computational methods
- amino acids
- protein structure
- metric space
- protein sequences
- early stage
- similarity search
- active learning
- database systems