Simulation and evaluation of chemical synthesis—SECS: An application of artificial intelligence techniques

摘要

The problem of designing chemical syntheses of complex organic compounds is a challenging domain for application of artificial intelligence techniques. SECS is an interactive program to assist a chemist in heuristically searching and evaluating the space of good synthetic pathways. The chemist-computer team, linked through computer graphics, develops synthetic plans using a logic-centered backward analysis from the target structure. The reaction knowledge base, written in the ALCHEM language, is separate from the program and control strategies. Performance is demonstrated on the insect pheromone grandisol.