Integrating concept of pharmacophore with graph neural networks for chemical property prediction and interpretation.
Yue KongXiaoman ZhaoRuizi LiuZhenwu YangHongyan YinBowen ZhaoJinling WangBingjie QinAixia YanPublished in: J. Cheminformatics (2022)
Keyphrases
- neural network
- drug discovery
- prediction accuracy
- graph theory
- artificial neural networks to predict
- artificial neural networks
- random walk
- graph properties
- prediction model
- genetic algorithm
- neural network ensemble
- structured data
- pattern recognition
- global consistency
- chemical compounds
- neural networks and support vector machines
- back propagation
- directed acyclic graph
- graph theoretic
- recurrent neural networks
- radial basis function network
- protein function prediction
- flow graph
- directed graph
- predictive model
- image interpretation
- weighted graph
- graph matching
- neural nets