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

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

Abstract Background The logarithmic acid dissociation constant pKa reflects the ionization of a chemical, which affects lipophilicity, solubility, protein binding, and ability to pass through the plasma membrane. Thus, pKa affects chemical absorption, distribution, metabolism, excretion, and toxicit...

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Bibliographic Details
Main Authors: 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
Format: Article
Language:English
Published: BMC 2019-09-01
Series:Journal of Cheminformatics
Subjects:
pKa prediction
QSAR
DataWarrior
Machine learning
Chemical 2D descriptors
Chemical fingerprints
Online Access:http://link.springer.com/article/10.1186/s13321-019-0384-1

Internet

http://link.springer.com/article/10.1186/s13321-019-0384-1

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