Some tools of QSAR/QSPR and drug development: Wiener and Terminal Wiener indices

Abstract

Result of the increases in the size of molecular databases, big-data becomes a very important field of research in the discovery of a new drug. To predict chemical and biological properties of novel molecules based on their structural representations, the QSAR/QSPR models have been build. The Qualitative Structure Activity (resp. property) Relationships are based on the search for a relationship between a set of real numbers, molecular descriptors, and the property or activity that we want to predict. In this paper we recall the principle of QSAR/QSPR models, we discus a kind of molecular descriptors called topological indices, that is calculated from a graph representing a molecule. Then we give some results concerning the calculation of the Terminal Wiener index of some molecular graphs, and in the end we give an application for calculating the Terminal Wiener index of dendrimer graph.