Computer-assisted organic synthesis design and reaction prediction system, “AIPHOS”

Abstract

The new computer-assisted organic synthesis design and reaction prediction system AIPHOS (Artificial Intelligence for Planning and Handling Organic Synthesis) is introduced here. The system is aimed to assist the experimental chemist in the generation of all possible synthetic precursors to produce a given target molecule. Furthermore the system is also oriented to treat and predict the reaction paths and products of chemical reactions in one of the first attempts to combine this with synthesis design in one integrated system. AIPHOS unites a logic-oriented strategy with a knowledge-guided search strategy to not only give a hypothetical solution to the problem, but also the reaction conditions that would characterize its realization. This paper is an overview of the fundamental aspects of the system and developments made so far.