DD-GUI: a graphical user interface for deep learning-accelerated virtual screening of large chemical libraries (Deep Docking).
Jean Charle YaacoubJames GleaveFrancesco GentileAbraham SternArtem CherkasovPublished in: Bioinform. (2022)
Keyphrases
- deep learning
- virtual screening
- drug discovery
- chemical structures
- similarity searching
- unsupervised feature learning
- unsupervised learning
- scoring function
- high throughput
- deep architectures
- machine learning
- binding sites
- mental models
- weakly supervised
- multimedia
- chemical compounds
- early stage
- data sets
- supervised learning
- deep belief networks
- similarity search
- decision trees