Kernels for small molecules and the prediction of mutagenicity, toxicity and anti-cancer activity.
Sanjay Joshua SwamidassJonathan H. ChenJocelyne BruandPeter PhungLiva RalaivolaPierre BaldiPublished in: ISMB (Supplement of Bioinformatics) (2005)
Keyphrases
- chemical compounds
- drug discovery
- prostate cancer
- graph kernels
- prediction accuracy
- small number
- outcome prediction
- prediction model
- prediction error
- protein classification
- prediction algorithm
- linear combination
- neural network
- structural features
- graph data
- binding peptides
- multiple kernel learning
- biological networks
- structured data