ABSTRACT
The numerical representation of information embedded in any chemical structure is known as "molecular descriptors". The molecular descriptors are experimentally and/or computationally determined and used in quantitative structure-activity relationship analyses. It is worth mentioning that the calculation of the values related to some of the molecular descriptors is conformation dependent. The most commonly used molecular parameters calculated for a molecule as a whole are described using illustrative examples. Zero-dimensional (0D) descriptors are characterized as the simplest and fundamental descriptors that are derived from chemical formula of the molecules. One-dimensional (1D) descriptors represent physicochemical properties and counts of molecular groups as fragments and fingerprints that are independent of complete knowledge of structure. Four-dimensional (4D) descriptors represent stereodynamic feature of molecules such as flexibility of bonds and conformational behavior. As an example, molecular interaction field-based descriptors are obtained from calculating the interaction energy between molecule of interest and molecular probes.
