Molecular generative Graph Neural Networks for Drug Discovery.
Pietro BonginiMonica BianchiniFranco ScarselliPublished in: Neurocomputing (2021)
Keyphrases
- drug discovery
- neural network
- chemical compounds
- virtual screening
- drug design
- pharmaceutical industry
- early stage
- quantitative structure activity
- data mining
- discovery process
- random walk
- scientific data
- structured data
- data mining tools
- graph mining
- similarity searching
- connected components
- systems biology
- decision trees