Background: Pharmacological and physicochemical classification of bases’ selected analogues of nucleic acids is proposed in the study.
Objective: Structural parameters received by the PCM (Polarizable Continuum Model) with several types of calculation methods for the structures in vacuo and in the aquatic environment together with the huge set of extra molecular descriptors obtained by the professional software and literature values of biological activity was used to search the relationships.
Method: Principal component analysis (PCA) together with factor analysis (FA) and multiple linear regression (MLR) as the types of the chemometric approach based on semi-empirical ab initio molecular modeling studies were performed
Results: The equations with statistically significant descriptors were proposed to demonstrate both the common and differentiating characteristics of the bases' analogues of nucleic acids based on the quantum chemical calculations and biological activity data.
Conclusion: The obtained QSAR models can be used in predicting and explaining the activity of studied molecules.