QSPR Models for Prediction of Redox Potentials Using Optimal Descriptors

Abstrakt

The redox potential is an important physicochemical property widely used for the characterization of chemical species, and, as a characteristic constant of a given chemical species, it is also useful for predicting various other properties of the species. In the chapter, we review and discuss the pros and cons of QSPR models for the prediction of redox potentials using optimal descriptors calculated with the SMILES as well as using the so-called hybrid descriptors calculated with considering SMILES and molecular graphs of atomic orbitals.

Klíčová slova

• QSPR
• Redox potential
• Drug design
• Monte Carlo method