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...
Main Authors: | , , , , , , , , , |
---|---|
Format: | Article |
Language: | English |
Published: |
BMC
2019-09-01
|
Series: | Journal of Cheminformatics |
Subjects: | |
Online Access: | http://link.springer.com/article/10.1186/s13321-019-0384-1 |