DeepScaffold: A Comprehensive Tool for Scaffold-Based De Novo Drug Discovery Using Deep Learning.
Yibo LiJianxing HuYanxing WangJielong ZhouLiangren ZhangZhenming LiuPublished in: J. Chem. Inf. Model. (2020)
Keyphrases
- deep learning
- drug discovery
- mass spectrometry
- machine learning
- pharmaceutical industry
- unsupervised learning
- early stage
- scientific data
- data mining tools
- systems biology
- weakly supervised
- discovery process
- knowledge discovery
- data mining
- semi supervised
- high throughput
- mental models
- probabilistic model
- information retrieval
- virtual screening