The SAMPL5 host-guest challenge: computing binding free energies and enthalpies from explicit solvent simulations by the attach-pull-release (APR) method.
Jian YinNiel M. HenriksenDavid R. SlochowerMichael K. GilsonPublished in: J. Comput. Aided Mol. Des. (2017)
Keyphrases
- significant improvement
- detection method
- computational cost
- energy function
- cost function
- clustering method
- theoretical analysis
- mutual information
- fully automatic
- classification method
- segmentation method
- synthetic data
- learning algorithm
- computationally efficient
- image registration
- main contribution
- edge detection
- support vector machine
- experimental evaluation
- multiresolution
- evolutionary algorithm
- preprocessing
- objective function
- similarity measure
- feature selection