Molecular topology is a part of mathematical chemistry dealing with the algebraic description of chemical compounds so allowing an unique and easy characterization of them. As for the conventional physicochemical descriptors, it is possible to set up direct quantitative structure activity relationships by means of equations correlating experimental properties with such descriptors, usually referred to as topological indices (TIs). However, there are several advantages of using TIs, as for instance:
1.- They are calculated in a straightforward way. In the very most of cases, much more than conventional descriptors.
2.- They make possible the quick and efficient screening of databases containing hundred of thousand to million compounds and coming up with new compounds showing the desired properties (new drugs, new materials, etc.)
3.- The most important: They allow the use of the QSAR relations in the inverse way , i.e. to design new compounds from scratch. This is possible because, contrary to the physical parameters, the algebraic descriptors are not indirectly related to structure but they are a mathematical depiction of the structure itself.
Among the groups worldwide using this methodology in drug design and drug discovery, it stands out by far the group of the Molecular Connectivity and Drug Design (MCDD) at the University of Valencia (Spain): http://www.uv.es/galvez/galvez.htm
Along with their pioneer character - they have been working on the subject for over 27 years - They have succeeded in finding out novel (lead) compounds in the following pharmacological areas:
Other goals of the group are new materials, particularly those related to Green Chemistry (catalyst free and solvent free reactions and ionic liquids for example), pesticides and novel semiconductors and superconductors.
The results of the MCDD group in Valencia is backup by about 100 peer review papers and patents, as well as by the participation in many granted projects with public and private institutions and corporations.
Many of the most prestigious experts in Molecular Topology are gathered arround the International Academy of Mathematical Chemistry (IAMC)