Dissecting Machine-Learning Prediction of Molecular Activity: Is an Applicability Domain Needed for Quantitative Structure-Activity Relationship Models Based on Deep Neural Networks?
Ruifeng LiuHao WangKyle P. GloverMichael G. FeaselAnders WallqvistPublished in: J. Chem. Inf. Model. (2019)
Keyphrases
- quantitative structure activity
- drug design
- machine learning
- neural network
- prediction model
- drug discovery
- machine learning algorithms
- data mining
- feature selection
- probabilistic model
- information extraction
- statistical models
- neural network model
- artificial neural networks
- statistical methods
- computational biology
- databases