Practical Model Selection for Prospective Virtual Screening.
Shengchao LiuMoayad AlnammiSpencer S. EricksenAndrew F. VoterGene E. AnanievJames L. KeckF. Michael HoffmannScott A. WildmanAnthony GitterPublished in: J. Chem. Inf. Model. (2019)
Keyphrases
- model selection
- cross validation
- virtual screening
- sample size
- hyperparameters
- parameter estimation
- machine learning
- feature selection
- real world
- model selection criteria
- chemical structures
- drug discovery
- selection criterion
- data mining
- automatic model selection
- marginal likelihood
- gaussian process
- scoring function
- high throughput
- least squares
- feature vectors
- training data