Fast, metadynamics-based method for prediction of the stereochemistry-dependent relative free energies of ligand-receptor interactions.
Anita PlazinskaWojciech PlazinskiKrzysztof JózwiakPublished in: J. Comput. Chem. (2014)
Keyphrases
- high accuracy
- support vector machine svm
- high precision
- experimental evaluation
- prediction error
- segmentation method
- detection method
- computational cost
- preprocessing
- energy function
- synthetic data
- significant improvement
- pairwise
- feature space
- feature set
- computationally efficient
- classification accuracy
- optimization algorithm
- cost function
- evolutionary algorithm
- prediction model
- neural network