Supervised machine learning
We have developed a supervised machine learning tool called TargetMate.
Machine-learning problem
- Binary classification
- Single-output regression
Algorithms
- Vanilla algorithms
- Automated
Confidence
Conformal prediction
Featurizers
- Classical Morgan Fingerprint
- Stacked CC signatures
- Ensemble of CC signatures
Train/test splits
- Random
- Stratified
- Scaffold-based
Model interpretation
- Shapely analysis
Negative sampling
- Random
- Diversity oriented and reliable negatives