Adapting the semi-explicit assembly solvation model for estimating water-cyclohexane partitioning with the SAMPL5 molecules.
Emiliano BriniS. Shanaka ParanahewageChristopher J. FennellKen A. DillPublished in: J. Comput. Aided Mol. Des. (2016)
Keyphrases
- probabilistic model
- neural network
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- objective function
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