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Diagnostic of tautomer behaviour on QSAR models and AM1 optimisation.
Torsten Thalheim
Dominik Wondrousch
Stefanie Stöckl
Denis Mulliner
Ralf-Uwe Ebert
Ralph Kühne
Gerrit Schüürmann
Published in:
J. Cheminformatics (2011)
Keyphrases
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statistical models
databases
expert systems
modeling framework
prior knowledge
model selection
neural network
learning algorithm
evolutionary algorithm
parameter estimation
machine learning algorithms
classification models
accurate models