An in Silico Method for Predicting Ames Activities of Primary Aromatic Amines by Calculating the Stabilities of Nitrenium Ions.
Jörg BentzienEugene R. HickeyRaymond A. KemperMark L. BrewerJane D. DyekjærStephen P. EastMark WhittakerPublished in: J. Chem. Inf. Model. (2010)
Keyphrases
- experimental evaluation
- main contribution
- significant improvement
- computational cost
- high accuracy
- pairwise
- high precision
- synthetic data
- model selection
- prior knowledge
- input data
- fully automatic
- error rate
- cost function
- computational complexity
- high dimensional
- theoretical analysis
- detection algorithm
- objective function
- image processing
- mathematical model
- machine learning
- neural network