Boosting Docking-Based Virtual Screening with Deep Learning.
Janaina Cruz PereiraErnesto Raúl CaffarenaCícero Nogueira dos SantosPublished in: J. Chem. Inf. Model. (2016)
Keyphrases
- deep learning
- virtual screening
- unsupervised feature learning
- drug discovery
- similarity searching
- unsupervised learning
- machine learning
- high throughput
- mental models
- binding sites
- scoring function
- weakly supervised
- higher order
- similarity search
- training data
- particle filtering
- dimensionality reduction
- feature extraction