A Simple Clustering Technique To Improve QSAR Model Selection and Predictivity: Application to a Receptor Independent 4D-QSAR Analysis of Cyclic Urea Derived Inhibitors of HIV-1 Protease.
Craig L. SeneseAnton J. HopfingerPublished in: J. Chem. Inf. Comput. Sci. (2003)
Keyphrases
- model selection
- drug discovery
- cross validation
- unsupervised learning
- statistical analysis
- machine learning
- k means
- parameter estimation
- hyperparameters
- model selection criteria
- regression model
- high dimensional data
- logistic regression
- knn
- selection criterion
- decision trees
- bayesian information criterion
- marginal likelihood
- data mining