Computational Prediction of Reaction Outcomes and Optimum Synthetic Routes

Computational Prediction of Reaction Outcomes & Optimum Synthetic Routes

10th & 11th September 2014

Weetwood Hall Conference Centre & Hotel, Leeds

We are now living and working in an information age – but is synthetic chemistry taking full advantage of the large amounts of experimental data routinely available and the computing power available to enrich and manipulate it?

Data is the key to ‘Dial-a-Molecule’

The Dial-a-Molecule EPSRC Grand Challenge Network is hosting a two day workshop to discuss new ways in which to represent, manipulate, utilise and consequently add value to the large amounts of data available, and produced in the laboratory each day.

This workshop will cover:

Analysis of complex reaction data, combination with computed data, and use to:

  • Predict unknown reaction outcomes
  • Design synthetic routes
  • Drive the development of new chemistry

The programme will consist of plenary talks to present some of the best current approaches to the problems, short presentations by participants on their potential contributions and interests, alongside brain-storming sessions to suggest ways forward and develop collaborations.

Meeting Report:  Published in Chemistry Central Journal – visit the site

Program Day 1:

10:30 Welcome and introduction
Prof Richard Whitby (University of Southampton, Dial-a-Molecule PI)
10:45 Computational tools for the discovery and optimisation of organometallic catalysts
Dr Natalie Fey (University of Bristol)
11:15 Intelligent Synthesis
Prof Ian Fairlamb (University of York)
11:45 Non-linear dimensionality reduction for automated reaction optimisation and discovery
Prof Alexei Lapkin (University of Southampton)
12:15 Catalytic asymmetric crotylation: method development
Prof Andrei Malkov (Loughborough University)
12:45 Lunch
13:45 Understanding organometallic catalysis using experiment and theory: could a similar energy landscape approach contribute to catalytic reaction prediction?
Dr John Slattery (University of York)
14:15 Can we dial nanoparticles?
Prof Nguyen TK Thanh
14:45 Mutagenic impurity risk assessment purge tool
Nicole McSweeney (LHASA)
15:15 Breakout session one: Predicting reaction outcomes
16:00 Afternoon refreshments
16:30 Statistical learning through designed experiments
Prof Dave Woods (University of Southampton)
17:00 Synthetic route design with ARChem and RxnFinder from Wiley Science Solutions
Dr David Flanagan (Wiley)
17:30 ICSynth as an idea generator in synthesis planning
Dr Mike Hutchings (InfoChem)

Program Day 2

09:00 Automated synthesis planning: advances over the past 40 years
Prof A. Peter Johnson (University of Leeds)
09:40 A treatment of stereochemistry in computer aided organic synthesis
Tony Cook (University of Leeds)
10:10 ICSynth: Forward reaction prediction applications
Dr Fernando Huerta (ChemNotia)
10:40 Morning refreshments
11:00 From vectors to sequence to networks in molecular design
Dr Mike Bodkin (Evotec)
11:30 Breakout session two: Designing synthetic routes
12:30 Lunch
13:30 Do we know enough chemistry
Dr Jonathan Goodman (University of Cambridge)
14:00 “Big Data” reaction yield analysis from pharmaceutical ELN’s and text mining of patent applications
Dr Roger Sayle (NextMove Software Ltd)
14:30 The chemical thesaurus: a reaction chemistry database
Dr Mark Leach (meta-synthesis)
15:00 Afternoon refreshments
15:20 Breakout session three: Design a machine to make many different compounds
16:15 Conclusions and close

Organising Committee: Prof Richard Whitby, Prof A. Peter Johnson and Dr Jonathan Goodman