Tell us a bit about your company.Wiley is a global provider of knowledge and knowledge-enabled services that improve outcomes in areas of research, professional practice and education. We partner with over 800 societies representing two million members. We’ve been around for more than 200 years, and you probably know us for our high-quality books and journals. In chemistry, we publish books, journals, and databases, including databases of chemical reactions and different kinds of spectroscopy.
What is the project you submitted for the Awards?Wiley ChemPlanner. ChemPlanner is a tool organic chemists can use to plan the synthesis of a new molecule. You draw a molecule, and ChemPlanner uses its state-of-the-art cheminformatics and high-quality data to predict the shortest, fastest, cheapest route to your target.
You can think of ChemPlanner as being analogous to IBM’s chess playing computer Deep Blue. Deep Blue learned all the potential moves in chess by parsing historical chess matches move-by-move and extracting rules that would help it win any game of chess. ChemPlanner has “learned” organic chemistry from the last 30 years of chemical reactions.
In this example, the user has drawn a target molecule (far left). ChemPlanner has predicted a two-step synthesis. Starting from the right, the first step has been predicted by ChemPlanner based on what it has “learned” about organic chemistry (light bulb icon). The second step is through a known, literature reaction (book icon). Prices under the molecules come from linked databases from commercial providers, giving you an idea of how much the synthesis will cost.
This is important because ChemPlanner can help speed up the process of making new molecules. For example, in the pharmaceutical industry, teams of organic chemists synthesize thousands of molecules that could potentially become a drug. But, most of the candidates will fail in pre-clinical or clinical testing, so a team might have to synthesize up to 10,000 candidate molecules to find the one that will eventually become an FDA-approved drug. Cutting synthesis time out of the process means drug candidates get off the whiteboard and into the clinic faster.
Tell us more about how it works and the team behind it.Today, chemists rely on a combination of their own chemistry knowledge and searching the literature for reactions similar to what they think they need. But, this can be inefficient: database search tools require that a chemist have an idea of what they are looking for. And then, the chemist needs to piece the individual steps in a synthetic route together manually, trying to keep track of lots of variables like the availability of starting materials, the number of steps in the route, how common or exotic the individual reactions are, the yields of each reaction, and the overall synthetic strategy.
When we uncovered this in our workflow research, we saw an opportunity. We could accelerate the process with an easy-to-use tool that used promising cheminformatics technology to design optimized overall routes, including through novel molecules and reactions that are not indexed in any databases. Rather than searching the literature for similar molecules, the chemist could instead use a software application that automatically designs the optimal route for any molecule. The chemist could then fine-tune the route and decide on a solution in a matter of minutes instead of hours; this is computer-aided synthesis design.
In this approach, the software helps the chemist be more creative, by suggesting routes and reactions they may not have thought of on their own, and be more productive, by keeping track of all the variables (yield, cost, number of steps, literature support, etc.) that the chemist would have to keep track of in their head.
Delivering a sophisticated product like ChemPlanner has been the work of a talented team. Colleagues in Technology, Product Management, Marketing, Editorial, Sales, and more from multiple Wiley locations around the world have contributed to the development of ChemPlanner.
Why do you think it demonstrates publishing innovation?We’re seeing the evolution of publishing, from the distribution of results in books and journals, to indexing those results in databases, to now being able to make predictions based on machine learning from those databases. It’s a real workflow tool in that a chemist working at the bench can input a question and get an answer to their problem, a real actionable answer that measurably helps our users be more creative and efficient.
What are your plans for the future?We have a robust product roadmap for ChemPlanner with some exciting features planned for later this year. We’re not quite ready to talk about them publically yet, but if your readers are interested in what we have coming up or would like to schedule a demo, please get in touch by visiting ChemPlanner.com.
Dave Flanagan is Director, Lab Solutions at Wiley. He will present at the ALPSP Conference session for Awards finalists. The winner of the ALPSP Awards for Innovation in Publishing will be announced at the conference dinner on Thursday 15 September. www.alpspconference.org
The ALPSP Awards for Innovation in Publishing 2016 are sponsored by MPS Limited.