Binary Classification of a Large Collection of Environmental Chemicals from Estrogen Receptor Assays by Quantitative Structure-Activity Relationship and Machine Learning Methods.
Qingda ZangDaniel M. RotroffRichard S. JudsonPublished in: J. Chem. Inf. Model. (2013)
Keyphrases
- machine learning methods
- quantitative structure activity
- binary classification
- drug discovery
- ensemble methods
- drug design
- machine learning
- learning problems
- machine learning algorithms
- multi class
- support vector
- cost sensitive
- multi label
- support vector machine
- generalization error
- prediction accuracy
- early stage
- data mining
- statistical methods
- learning algorithm
- class imbalance
- scientific data
- active learning
- pairwise
- decision trees