Assessment of the Generalization Abilities of Machine-Learning Scoring Functions for Structure-Based Virtual Screening.
Hui ZhuJincai YangNiu HuangPublished in: J. Chem. Inf. Model. (2022)
Keyphrases
- machine learning
- generalization ability
- scoring functions
- scoring function
- data mining
- learning algorithm
- feature selection
- support vector machine
- virtual screening
- machine learning algorithms
- decision trees
- bp neural network
- neural network
- semi supervised learning
- maximum likelihood
- machine learning methods
- high throughput
- active learning
- pattern recognition
- drug discovery