MM/GBSA Binding Energy Prediction on the PDBbind Data Set: Successes, Failures, and Directions for Further Improvement.
Paulette A. GreenidgeChristian KramerJean-Christophe MozziconacciRomain M. WolfPublished in: J. Chem. Inf. Model. (2013)
Keyphrases
- data sets
- prediction accuracy
- prediction algorithm
- real world
- rms error
- low energy
- prediction model
- significant improvement
- training data
- energy minimization
- protein sequences
- root cause
- feature selection
- failure modes
- training set
- regression model
- microarray data
- energy saving
- image segmentation
- minimum energy
- average error
- learning algorithm