Thermodynamics-Based Model Construction for the Accurate Prediction of Molecular Properties From Partition Coefficients.

ABSTRACT: Developing models for predicting molecular properties of organic compounds is imperative for drug development and environmental safety; however, development of such models that have high predictive power and are independent of the compounds used is challenging. To overcome the challenges, we used a thermodynamics-based theoretical derivation to construct models for accurately predicting molecular properties. The free energy change that determines a property equals the sum of the free energy changes (ΔG_Fs) caused by the factors affecting the property. By developing or selecting molecular descriptors that are directly proportional to ΔG_Fs, we built a general linear free energy relationship (LFER) for predicting the property with the molecular descriptors as predictive v

SUBMITTER: Chen D 

PROVIDER: S-EPMC8473701 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature