COMPASS program: Combination of empirical rules and combinatorial methods for planning of organic synthesis

Abstract

An original semi-empirical COMPASS program for Computer-Assisted Organic Synthesis is developed. This program is based on the combination of pure combinatorial methods with empirical rules of retrosynthetic analysis. A small knowledge base containing generalized description of synthetic methods is discussed. The principles of the DIssection-Approximation (DIA) approach to formalization of organic reactions are given. A general flow-chart of the program is presented. The rule's interpreter as well as the basic principles of the rule's construction and selection criteria are discussed. The demo version of the COMPASS program for PC-compatible computers is included on disk.