Kernel learning for ligand-based virtual screening: discovery of a new PPARγ agonist.
Matthias RuppTimon SchroeterRamona SteriEwgenij ProschakKatja HansenHeiko ZettlOliver RauManfred Schubert-ZsilaveczKlaus-Robert MüllerGisbert SchneiderPublished in: J. Cheminformatics (2010)
Keyphrases
- virtual screening
- kernel learning
- drug discovery
- similarity searching
- kernel function
- high throughput
- discovery process
- multiple kernel learning
- support vector regression
- kernel matrix
- binding sites
- scoring function
- dimensionality reduction
- semi supervised
- knowledge discovery
- learning tasks
- kernel methods
- data mining
- pairwise constraints
- similarity search
- early stage
- metric space