In silico prediction of physical, chemical and biopharmaceutical properties of Thioctic acid

Abstract

An alternative to experimental research methods for determining the physicochemical and biopharmaceutical properties of substances is the methodology of QSPR (Quantitative Structure-Property Relationship) and QSAR (Quantitative Structure-Activity Relationship). To establish the structure-property relationship, descriptors such as molecular weight, polar surface area, solvent surface area, number of H-bond donors and acceptors, and so on are used. Despite very significant differences in the algorithms of different software, the general methodological prerequisite for QSAR/QSPR studies is the assumption that there is an objective existence of a relationship between the structure of a substance expressed using descriptors and its chemical properties and biological activity.