Improving drug discovery with a hybrid deep generative model using reinforcement learning trained on a Bayesian docking approximation.
Youjin XiongYiqing WangYisheng WangChenmei LiYusong PengJunyu WuLingyun GuChristopher J. ButchPublished in: J. Comput. Aided Mol. Des. (2023)
Keyphrases
- generative model
- drug discovery
- posterior probability
- reinforcement learning
- probabilistic model
- bayesian framework
- markov chain monte carlo
- pharmaceutical industry
- em algorithm
- prior knowledge
- virtual screening
- semi supervised
- early stage
- maximum likelihood
- posterior distribution
- bayesian inference
- topic models
- bayesian networks
- training set
- data mining
- scientific data
- biological systems
- systems biology
- expectation maximization
- data management
- state space
- data mining tools
- reward function
- feature selection
- machine learning