CHAPTER 40 – Use of Information Technology in the Search for New PET Tracers

The true potential of positron emission tomography (PET) for studying various receptor systems and biochemical pathways has barely been tapped due to lack of suitable radiotracers. To overcome this, a means of rationalizing the selection of molecules for development as PET radiotracers is needed. Huge libraries of compounds exist within the pharmaceutical industry as well as in the public domain. The problem is to develop a way of “filtering” or interrogating these huge compound data bases to find lead molecules for PET. Information technology offers the potential to integrate and make most efficient use of the information available. We have set out to create an information technology resource for PET science. At the core of this is a PET chemistry data base, which already contains detailed information on more than 500 radiolabeled compounds. The main function of this resource is to serve as a base from which we can explore the application of computational chemistry methods to the selection and development of new and improved PET tracers. An overview of computational methods currently used to establish relationships between chemical structures and biological activity is presented. From this, an approach that utilizes components from a number of computational methods that could provide a rational approach to PET tracer selection is outlined.