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 toxicity properties. Multiple proprietary software packages exist for the prediction of pKa, but to the best of our knowledge no free and open-source programs exist for this purpose. Using a freely available data set and three machine learning approaches, we developed open-source models for pKa prediction.

Methods

The experimental strongest acidic and strongest basic pKa values in water for 7912 chemicals were obtained from DataWarrior, a freely available software package. Chemical structures wer

SUBMITTER: Mansouri K 

PROVIDER: S-EPMC6749653 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature