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Predicting octanol/water partition coefficients for the SAMPL6 challenge using the SM12, SM8, and SMD solvation models.
Jonathan A. Ouimet
Andrew S. Paluch
Published in:
J. Comput. Aided Mol. Des. (2020)
Keyphrases
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statistical model
neural network
probabilistic model
least squares
real time
image processing
multi agent
pairwise
evolutionary algorithm
prior knowledge
control system
model selection
machine learning algorithms
computational models