A deep-learning view of chemical space designed to facilitate drug discovery.
Paul MaragakisHunter M. NisonoffBrian ColeDavid E. ShawPublished in: CoRR (2020)
Keyphrases
- drug discovery
- deep learning
- chemical compounds
- virtual screening
- early stage
- machine learning
- unsupervised learning
- pharmaceutical industry
- biological systems
- scientific data
- systems biology
- discovery process
- information retrieval
- weakly supervised
- data mining tools
- binding sites
- mental models
- maximum likelihood
- knowledge discovery