Molecular substructure graph attention network for molecular property identification in drug discovery.
Xianbin YeQuanlong GuanWeiqi LuoLiangda FangZhao-Rong LaiJun WangPublished in: Pattern Recognit. (2022)
Keyphrases
- drug discovery
- virtual screening
- chemical compounds
- mass spectrometry
- drug design
- pharmaceutical industry
- quantitative structure activity
- early stage
- network structure
- scientific data
- biological systems
- systems biology
- data mining
- complex networks
- graph data
- data mining tools
- weighted graph
- discovery process
- graph matching
- connected components
- real world