QSAR-derived affinity fingerprints (part 1): fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping.
Ctibor SkutaIsidro Cortes-CirianoWim DehaenPavel KrízGerard J. P. van WestenIgor V. TetkoAndreas BenderDaniel SvozilPublished in: J. Cheminformatics (2020)
Keyphrases
- similarity searching
- pattern recognition
- databases
- feature extraction
- fingerprint images
- feature vectors
- similarity search
- fingerprint matching
- drug discovery
- decision trees
- fingerprint verification
- data management
- database
- distance function
- high throughput
- multimedia databases
- pairwise
- database systems
- machine learning
- chemical structures