Computer assistance in the design of syntheses and a new generation of computer programs for the solution of chemical problems by molecular logic

Abstract

Molecular logic, the concept and its mathematical representation, are discussed. A status report is given on the development of computer programs for the deductive solution of chemical problems by molecular logic. The program PEMCD (Program for determining the Exact Minima of Chemical Distance) has been implemented recently; preparations for an improved version have already begun. IGOR 2 (Interactive Generation of Organic Reactions), a user-friendly PC version of IGOR has evolved and is soon ready to be distributed. The implementation of RAIN 2 (Reactions And Intermediates Networks) is in its early stages. Besides its use in the prediction and mechanistic elucidation of chemical reactions, including metabolic pathways and retrosynthetic analyses, it will be incorporated as a module into a system for the bilateral design of syntheses, together with a substructure correlation module that still is under development. © 1988 IUPAC