A Method for Automated Molecular Optimization Applied to Ames Mutagenicity Data.
Ernst Ahlberg HelgeeLars CarlssonScott BoyerPublished in: J. Chem. Inf. Model. (2009)
Keyphrases
- synthetic data
- input data
- data sets
- high quality
- missing data
- data collection
- test data
- statistical methods
- fully automatic
- neural network
- optimization process
- prior knowledge
- correlation analysis
- noisy data
- missing values
- data structure
- pairwise
- preprocessing
- database
- information loss
- data quality
- spectral clustering
- raw data
- combinatorial optimization
- significant improvement
- probabilistic model
- data points
- detection method
- statistical analysis
- optimization method
- prior information
- training data
- similarity measure
- constrained optimization
- support vector machine