Conformal prediction of biological activity of chemical compounds.
Paolo ToccaceliIlia NouretdinovAlexander GammermanPublished in: Ann. Math. Artif. Intell. (2017)
Keyphrases
- chemical compounds
- drug discovery
- conformal prediction
- confidence levels
- systems biology
- biological systems
- ridge regression
- biological networks
- graph data
- early stage
- structural features
- graph kernels
- biological data
- data sets
- scientific data
- data mining
- graph databases
- high throughput
- k nearest neighbour
- molecular biology
- least squares
- high dimensional
- feature selection
- neural network