Ligand-Based Virtual Screening by Novelty Detection with Self-Organizing Maps.
Dimitar HristozovTudor I. OpreaJohann GasteigerPublished in: J. Chem. Inf. Model. (2007)
Keyphrases
- novelty detection
- self organizing maps
- virtual screening
- drug discovery
- similarity searching
- neural network
- anomaly detection
- binding sites
- high throughput
- k means
- unsupervised learning
- similarity search
- scoring function
- input data
- machine learning
- metric space
- concept drift
- text classification
- data structure
- database