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Precise force-field-based calculations of octanol-water partition coefficients for the SAMPL7 molecules.
Shujie Fan
Hristo Nedev
Ranjit Vijayan
Bogdan I. Iorga
Oliver Beckstein
Published in:
J. Comput. Aided Mol. Des. (2021)
Keyphrases
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gray scale
force field
gradient field
active contours
active contour model
deformable models
basis functions
external force
linear combination
wavelet coefficients
gradient vector flow
information theory
vector field
image segmentation
higher order
shape parameters
image gradient
information theoretic