Prediction of free energies of hydration with COSMO-RS on the SAMPL4 data set.

Jens Reinisch Andreas Klamt

Published in: J. Comput. Aided Mol. Des. (2014)

Keyphrases

data sets
prediction accuracy
graph cuts
prediction algorithm
prediction error
prediction model
energy function
benchmark data sets
synthetic data
artificial intelligence
information retrieval
neural network
databases
training data
test data
microarray data
original data
potential functions