We have for several years been exploring methods for automating the design of molecules that fit a set of prespecified constraints provided by a chemist. These methods have been incorporated into a complete program called INVENTON. Previous applications have been towards the invention of HIV protease inhibitors, peptide mimetics, and self-assembling nanotubes. In this paper we discuss the principles necessary to automatically design simple molecular objects and the types of constraints necessary to define these objects. We will present some of the specific designs obtained and analyze how well they satisfy the problem description and functional requirements. The significance of this research is that complex objects can usually be subdivided into simpler objects, so the ability to design simple objects is an important step towards complex object construction.
Professor W. Todd Wipke
Molecular Engineering Laboratory, Department of Chemistry, University of California, Santa Cruz, CA 95064