AutoDock Bias: improving binding mode prediction and virtual screening using known protein-ligand interactions.
Juan Pablo ArconCarlos P. ModenuttiDemian AvendañoElias D. LópezLucas A. DefelipeFrancesca Alessandra AmbrosioAdrian Gustavo TurjanskiStefano ForliMarcelo A. MartiPublished in: Bioinform. (2019)
Keyphrases
- virtual screening
- drug discovery
- chemical structures
- binding sites
- similarity searching
- dna binding
- protein interaction
- drug design
- high throughput
- scoring function
- similarity search
- protein protein
- systems biology
- sequence data
- chemical compounds
- hiv protease
- binding peptides
- biological data
- scientific data
- computational methods
- early stage
- gene expression
- microarray