Prediction of P-glycoprotein inhibitors with machine learning classification models and 3D-RISM-KH theory based solvation energy descriptors.
Vijaya Kumar HingeDipankar RoyAndriy KovalenkoPublished in: J. Comput. Aided Mol. Des. (2019)
Keyphrases
- classification models
- machine learning
- models built
- decision trees
- feature selection
- learning models
- prediction accuracy
- software quality classification
- ensemble classifier
- machine learning algorithms
- feature set
- training data
- decision tree algorithm
- feature vectors
- machine learning methods
- pattern recognition
- computer vision
- human immunodeficiency virus
- wet lab
- data mining
- data sets
- data streams
- feature subset
- similarity measure
- feature extraction