Multi-objective de novo drug design with conditional graph generative model.
Yibo LiLiangren ZhangZhenming LiuPublished in: J. Cheminformatics (2018)
Keyphrases
- generative model
- drug design
- multi objective
- probabilistic model
- evolutionary algorithm
- primal sketch
- protein structure prediction
- graph theory
- em algorithm
- prior knowledge
- drug discovery
- quantitative structure activity
- protein protein interactions
- random walk
- genetic algorithm
- topic models
- semi supervised
- expectation maximization
- human genome
- machine learning