In silico prediction of UGT-mediated metabolism in drug-like molecules via graph neural network.
Mengting HuangChaofeng LouZengrui WuWeihua LiPhilip W. LeeYun TangGuixia LiuPublished in: J. Cheminformatics (2022)
Keyphrases
- neural network
- prediction model
- chemical compounds
- prediction accuracy
- graph representation
- pharmaceutical industry
- ligand docking
- protein function prediction
- back propagation
- random walk
- graph data
- multi layer perceptron
- graph structure
- weighted graph
- elman network
- drug discovery
- artificial neural networks
- directed graph
- short term prediction
- fault diagnosis
- radial basis function
- neural network model
- systems biology
- graph matching
- protein function
- graph theory
- drug design
- chaotic time series
- virtual screening
- structured data
- bp neural network
- computer simulation
- graph databases