13321_2019_384_MOESM3_ESM.zip (1.59 MB)

MOESM3 of Open-source QSAR models for pKa prediction using multiple machine learning approaches

dataset

posted on 2019-09-19, 04:09 authored by Kamel Mansouri, Neal Cariello, Alexandru Korotcov, Valery Tkachenko, Chris Grulke, Catherine Sprankle, David Allen, Warren Casey, Nicole Kleinstreuer, Antony Williams

Additional file 3.Â DataWarrior pKa data registered in DSSTox database.

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pKa prediction QSAR DataWarrior Machine learning Chemical 2D descriptors Chemical fingerprints PaDEL

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CC BY + CC0

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