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
