Evaluation of a method for controlling molecular scaffold diversity in de novo ligand design.
Nikolay P. TodorovPhilip M. DeanPublished in: J. Comput. Aided Mol. Des. (1997)
Keyphrases
- high accuracy
- high precision
- evaluation method
- experimental evaluation
- detection method
- computational cost
- evaluation model
- gold standard
- clustering method
- optimization algorithm
- significant improvement
- cost function
- pairwise
- segmentation method
- classification method
- feature extraction
- data mining
- neural network
- data sets