Estimation Methods on 211 Druglike Compounds".
John C. ShelleyDavid CalkinsArron P. SullivanPublished in: J. Chem. Inf. Model. (2011)
Keyphrases
- significant improvement
- preprocessing
- empirical studies
- machine learning algorithms
- statistical methods
- benchmark datasets
- chemical compounds
- estimation accuracy
- density estimation
- search methods
- computationally expensive
- experimental data
- classification method
- cross validation
- database
- computational cost
- multiscale
- machine learning
- data sets