On the fly estimation of host-guest binding free energies using the movable type method: participation in the SAMPL5 blind challenge.
Nupur BansalZheng ZhengDavid S. CeruttiKenneth M. Merz Jr.Published in: J. Comput. Aided Mol. Des. (2017)
Keyphrases
- clustering method
- pairwise
- significant improvement
- energy function
- detection method
- preprocessing
- dynamic programming
- high accuracy
- computational cost
- estimation accuracy
- segmentation method
- optimization algorithm
- classification accuracy
- objective function
- neural network
- experimental evaluation
- computationally efficient
- parameter estimation
- cost function
- detection algorithm
- bayesian networks
- similarity measure
- image segmentation
- synthetic and real images
- learning algorithm