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SAMPL6 Octanol-water partition coefficients from alchemical free energy calculations with MBIS atomic charges.
Maximiliano Riquelme
Esteban Vöhringer-Martinez
Published in:
J. Comput. Aided Mol. Des. (2020)
Keyphrases
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free energy
upper bound
belief propagation
competitive learning
fixed point
posterior distribution
approximate inference
wavelet coefficients
clustering algorithm
generalized belief propagation
high quality
probability distribution
stereo matching