DENVIS: Scalable and High-Throughput Virtual Screening Using Graph Neural Networks with Atomic and Surface Protein Pocket Features.
Agamemnon KrasoulisNick AntonopoulosVassilis PitsikalisStavros TheodorakisPublished in: J. Chem. Inf. Model. (2022)
Keyphrases
- virtual screening
- high throughput
- drug discovery
- similarity searching
- microarray
- systems biology
- genome wide
- mass spectrometry
- mass spectrometry data
- biological data
- binding sites
- protein protein interactions
- proteomic data
- feature space
- scoring function
- data acquisition
- feature extraction
- feature set
- chemical compounds
- similarity search
- protein interaction
- low cost
- feature selection