Similarity-based data mining in files of two-dimensional chemical structures using fingerprint measures of molecular resemblance.
Peter WillettPublished in: WIREs Data Mining Knowl. Discov. (2011)
Keyphrases
- chemical structures
- virtual screening
- drug discovery
- data mining
- similarity searching
- chemical compounds
- combining multiple clusterings
- association rules
- knowledge discovery
- high throughput
- multi dimensional
- association rule mining
- databases
- discovery process
- data mining applications
- data analysis
- data mining methods
- binding sites
- data mining algorithms
- database
- data warehouse
- metadata
- systems biology
- scoring function
- early stage
- database systems