Optimum Reaction and Route Design

Focus Area Definition

The aims of this focus area were to examine state of the art and make recommendations in three areas:

  1. Prediction of the outcome of unknown reactions under particular conditions enabling both selection of the best reaction and optimum conditions
  2. Selection of the optimum synthetic route to a target molecule
  3. Statistical and mathematical methods for the active optimisation of reactions and multi-step routes

The principle reason for the length of time taken for molecular synthesis, and hence the initial target for Dial-a-Molecule, is that reactions that would be expected to work based on precedents from the literature, do not, so requiring optimisation or route change. The problem is the infinite variety of potential substrate structures, and the complex and unpredictable way that the entire structure affects reactions at particular sites, as well as inadequacy in the ways in which experimental procedures are reported.

Challenges and Goals

The major challenges were defined as (click to read more about each individual challenge):

The challenges, the current state-of-the-art, goals and pathways to achieving these goals are summarised in the roadmap below.

Significance to end users

  • Develop methodology for rapidly identifying optimum, consistent and robust operating conditions.
  • Increased efficiency of reactions, lower costs, less pollution, novel pathways to create products.
  • Reduce the number of unnecessary reactions – go straight to conditions which work.
  • Methods of making better use of data in company ELN’s to improve R&D efficiency.
  • Current database providers and publishing houses (including the RSC and ACS).
  • Software providers for process optimisation.

Which disciplines might be needed – Opportunity for new research communities

This focus area requires close involvement of scientists from many areas such as:

  • Chemistry.
  • Mathematical modelling.
  • Optimisation and control (systems engineering).
  • Computational modelling & simulation.
  • Statistics