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pKa prediction,QSAR,DataWarrior,Machine learning,Chemical 2D descriptors,Chemical fingerprints,PaDEL
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https://doi.org/10.1186/s13321-019-0384-1
Springer International Publishing
Journal of Cheminformatics, https://doi.org/10.1186/s13321-019-0384-1
pKa prediction
QSAR
DataWarrior
Machine learning
Chemical 2D descriptors
Chemical fingerprints
PaDEL
Open-source QSAR models for pKa prediction using multiple machine learning approaches
Kamel Mansouri
Neal F. Cariello
Alexandru Korotcov
Valery Tkachenko
Chris M. Grulke
Catherine S. Sprankle
David Allen
Warren M. Casey
Nicole C. Kleinstreuer
Antony J. Williams
10.1186/s13321-019-0384-1
2010-04-23
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Kamel Mansouri
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Neal F. Cariello
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Chris M. Grulke
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Catherine S. Sprankle
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Nicole C. Kleinstreuer
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Antony J. Williams
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