Harvesting Classification Trees for Drug Discovery.
Yan YuanHugh A. ChipmanWilliam J. WelchPublished in: J. Chem. Inf. Model. (2012)
Keyphrases
- drug discovery
- classification trees
- decision trees
- training data
- logistic regression
- pharmaceutical industry
- regression trees
- inductive learning
- virtual screening
- early stage
- data sets
- scientific data
- data mining
- biological systems
- discovery process
- random forests
- neural network
- class distribution
- loss function
- training set
- classification models
- pairwise