Relational graph convolutional networks for predicting blood-brain barrier penetration of drug molecules.
Yan DingXiaoqian JiangYejin KimPublished in: Bioinform. (2022)
Keyphrases
- relational graph
- brain connectivity
- molecular interactions
- ligand docking
- cerebral blood flow
- social networks
- chemical compounds
- pharmaceutical industry
- human brain
- drug discovery
- brain images
- deep learning
- complex networks
- biological networks
- high throughput
- virtual screening
- network structure
- image processing
- data sets