Assessment of the Macrocyclic Effect for the Complexation of Crown-Ethers with Alkali Cations Using the Substructural Molecular Fragments Method.
Alexandre VarnekGeorges WipffVitaly P. Solov'evA. F. SolotnovPublished in: J. Chem. Inf. Comput. Sci. (2002)
Keyphrases
- objective function
- experimental evaluation
- computational complexity
- neural network
- computationally efficient
- mathematical model
- clustering method
- significant improvement
- cost function
- high accuracy
- detection method
- dynamic programming
- similarity measure
- data sets
- feature set
- main contribution
- optimization algorithm
- preprocessing
- error rate
- synthetic data
- machine learning
- classification method