Selected Papers Case-Based Design

Topics in Case-Based Reasoning

Volume 837 of the series Lecture Notes in Computer Science pp 458-469

Date:

A first study on case-based planning in organic synthesis

  • Amedeo NapoliAffiliated withCRIN CNRS-INRIA Lorraine
  • , Jean LieberAffiliated withCRIN CNRS-INRIA Lorraine

* Final gross prices may vary according to local VAT.

Get Access

Abstract

In this paper, we present an application of case-based reasoning to the design of synthetic plans in organic synthesis. First, we briefly introduce the principles of organic synthesis planning, e.g. building a new molecular structure or target molecule. Then, we present the knowledge representation and reasoning principles on which relies the system for organic synthesis planning that we are developing. Two main kinds of reasoning processes are employed in the system. Classificationbased reasoning is used at a tactical level for the perception of chemical characteristics and the structure modifications of the target molecule. Case-based reasoning is used at a strategic level to build a synthetic plan, according to the similarity between the target molecule and memorized synthetic plans. The representation and the handling of one-step synthetic plans are detailed and end the paper.