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The Valence State Combination Model: A Generic Framework for Handling Tautomers and Protonation States.
Sascha Urbaczek
Adrian Kolodzik
Matthias Rarey
Published in:
J. Chem. Inf. Model. (2014)
Keyphrases
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computational model
state transitions
sensitivity analysis
finite state machines
objective function
probabilistic model
parameter estimation
mathematical model
data sets
machine learning
multiscale
probability distribution
experimental data
conceptual model
formal model