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

被引：0
|
作者：
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
机构：
[1] Integrated Laboratory Systems,National Center for Computational Toxicology
[2] Inc.,undefined
[3] Science Data Software LLC,undefined
[4] U.S. Environmental Protection Agency,undefined
[5] National Institute of Environmental Health Sciences,undefined
来源：
Journal of Cheminformatics | / 11卷
关键词：
pKa prediction; QSAR; DataWarrior; Machine learning; Chemical 2D descriptors; Chemical fingerprints; PaDEL;
D O I：
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