Development of the Latest Tools for Building up “Nano-QSAR”: Quantitative Features—Property/Activity Relationships (QFPRs/QFARs)

Abstract

Computational studies of common compounds are already standard ways of their investigations. However, modeling properties of nanomaterials has been always a challenging task. This chapter reveals important differences between approaches applied to these two groups of species. The development of an optimal descriptor provides one of the efficient ways for the computational techniques to estimate endpoints related to nanospecies. Notably, the optimal descriptor can represent a translator of eclectic information into the endpoint prediction. Development of the optimal descriptor could start with consideration of a hybrid of topological indices calculated with the adjacency matrix of the molecular graph and application of additive scheme where a physicochemical parameter is modeled as the summation of contributions of molecular fragments. Further, the optimal descriptor might be advanced by taking into account contributions of various