Use of molecular topology in the selection of new cytostatic drugs

Abstract Connectivity indices are the topological descriptors that are able to predict different chemical and biological properties of the organic compounds. Recently, our research group has demonstrated their usefulness in selecting new cytostatic compounds, all of them showing antibacterial activity. In this paper we realize that this ability is considerably increased by using our home-made pharmacological distribution diagrams (PDDs) together with the topological charge indices, so that the efficient selection of new candidates within heterogeneous sets of compounds is possible. This is a straightforward way for the design and/or selection of new active compounds on virtually any type of…