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SAMPL3: blinded prediction of host-guest binding affinities, hydration free energies, and trypsin inhibitors.
A. Geoffrey Skillman
Published in:
J. Comput. Aided Mol. Des. (2012)
Keyphrases
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hiv protease
human immunodeficiency virus
prediction accuracy
higher order
prediction error
prediction model
fine grained
wet lab
prediction algorithm
coarse grained
energy function
information systems
computer vision
neural network
graph cuts
decision trees
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machine learning