Blog

In March 2020, right before our world got turned upside down and we went into lockdown, we managed to hold our big joint Network Conference: AIReact2020 in the beautiful setting of the DeVere Tortworth Court Hotel in Gloucester. This was a joint meeting between the AI3SD, Dial-a-Molecule, and Directed Assembly Networks.

A full report on this event has been written by the wonderful Dr Wendy Warr! This report can be downloaded from here: https://eprints.soton.ac.uk/441628/

A majority of the presentations given at this event, and all of the posters can be found online on our Paperless Content Page.

The meeting was designed to examine the state of the art and future opportunities in the use of Artificial Intelligence to predict the outcome of unknown chemical reactions, and consequently design optimum synthetic routes to desired molecules. A wide variety of AI approaches were illustrated including expert systems, statistical methods, mechanism based and Machine Learning. It was a wonderful event, and despite the chaos going on it was a very well attended meeting! Several of our speakers were unable to attend due to travel restrictions, but were fortunately able to present to us virtually, for which we were very grateful.

As part of the event, we had a wonderful drinks reception sponsored by CAS SciFinder, and a poster session, for which the prizes were sponsored by IKTOS. The full list of posters can be found here. The winners of the Poster Prizes were:

• 1st Place: Catalyst Design via Machine Learning – Stamatia Zavitsanou (Oxford University) 
• Runner Up: Active Learning for Cost-Efficient Reaction Prediction using Kinetic Data – Paul Dingwall (Queen’s University Belfast)
• Runner Up: RetroBiocat: a tool for computer aided synthesis planning of biocatalytic cascades – William Finnigan (University of Manchester)
• Runner Up: A Platform for Automating Catalytic Chemical Synthesis to Understand a Complex Pd-Catalysed Reaction System Using Data Analysis, Mechanistic Studies and Reaction Optimisation – Christopher Horbaczewskyj (University of York)
• Computational Methods to Identify Novel Medicinal Chemistry Relevant Heterocycles – Fergus Preston (Drug Discovery Unit, University of Dundee)