Ranking Chemical Structures for Drug Discovery: A New Machine Learning Approach.
Shivani AgarwalDeepak DugarShiladitya SenguptaPublished in: J. Chem. Inf. Model. (2010)
Keyphrases
- virtual screening
- chemical structures
- drug discovery
- machine learning
- chemical compounds
- scoring function
- similarity searching
- data mining
- high throughput
- machine learning methods
- ranking algorithm
- ranking functions
- binding sites
- knowledge discovery
- data analysis
- feature selection
- kernel methods
- scientific data
- information extraction
- biological systems
- database
- microarray
- early stage
- similarity search