Beyond the Scope of Free-Wilson Analysis: Building Interpretable QSAR Models with Machine Learning Algorithms.
Hongming ChenLars CarlssonMats ErikssonPéter L. VárkonyiUlf NorinderIngemar NilssonPublished in: J. Chem. Inf. Model. (2013)
Keyphrases
- machine learning algorithms
- machine learning
- machine learning models
- benchmark data sets
- learning algorithm
- machine learning methods
- decision trees
- machine learning approaches
- predictive accuracy
- learning models
- random forests
- learning tasks
- learning problems
- probabilistic model
- statistical machine learning
- neural network
- general purpose
- classification models
- random forest
- input features
- drug discovery
- reinforcement learning