Bioactive Conformational Biasing: A New Method for Focusing Conformational Ensembles on Bioactive-Like Conformers.
Boaz MusafiaHanoch SenderowitzPublished in: J. Chem. Inf. Model. (2009)
Keyphrases
- cost function
- high precision
- pairwise
- clustering method
- similarity measure
- classification method
- significant improvement
- dynamic programming
- detection method
- computationally efficient
- optimization algorithm
- support vector machine
- cross validation
- synthetic data
- support vector machine svm
- data sets
- experimental evaluation
- preprocessing
- computational complexity
- clustering algorithm