Prediction of the Intrinsic Hydrogen Bond Acceptor Strength of Organic Compounds by Local Molecular Parameters.
Johannes SchwöbelRalf-Uwe EbertRalph KühneGerrit SchüürmannPublished in: J. Chem. Inf. Model. (2009)
Keyphrases
- drug discovery
- molecular structure
- prediction accuracy
- root mean square error
- maximum likelihood
- parameter estimation
- parameter values
- prediction algorithm
- radial basis function neural network
- data sets
- parameter settings
- three dimensional
- neural network
- prediction model
- parameter space
- prediction error
- sensitivity analysis
- experimental data
- parameter optimization
- input data
- extreme values
- linear regression model
- drug design