Prospective Validation of Machine Learning Algorithms for Absorption, Distribution, Metabolism, and Excretion Prediction: An Industrial Perspective.
Cheng FangYe WangRichard GraterSudarshan KapadnisCheryl BlackPatrick E. TrapaSimone SciabolaPublished in: J. Chem. Inf. Model. (2023)
Keyphrases
- machine learning algorithms
- benchmark data sets
- machine learning
- learning algorithm
- decision trees
- prediction accuracy
- predictive accuracy
- learning problems
- machine learning methods
- standard machine learning algorithms
- random forests
- learning tasks
- training and test data
- input features
- learning models
- prediction model
- multiclass classification
- machine learning systems
- neural network
- reinforcement learning
- machine learning approaches
- statistical machine learning
- transfer learning
- data mining techniques
- predictive model