12th German Conference on Chemoinformatics
November 6–8, 2016
Fulda, Germany
How can we harness chemical data to design and predict the properties of new molecules? That’s the aim of chemoinformatics (also spelled cheminformatics), which is one of the areas we in the RSC’s Data Science team are working in.
There are four main conferences in the field, the twice-yearly CINF symposia at the American Chemical Society national meeting, the meeting in Sheffield every three years, the meeting in Noordwijkerhout near the coast of the Netherlands every three years, and the annual German Conference on Chemoinformatics.
For the past few years, this meeting has been held in Fulda, a small cathedral city packed with baroque architecture. Drug discovery is the motivation for most of the published and presented work in cheminformatics, and this meeting was no exception. One theme that has been emerging over the past few years is that molecular dynamics, the explicit simulation of how atoms and molecules move through space and interact with each other, is being more and more widely applied.
When I was a doctoral student in theoretical chemistry and the cheminformaticians were in a different building, it certainly wasn’t a matter of routine to calculate how a small drug molecule would interact with a protein, but this is much more commonplace. The drivers behind this include better algorithms, more powerful computers and better crystal structures, for example the first high-resolution structure of a G-protein-coupled receptor protein wasn’t obtained until 2007.
Outside drug discovery we had talks from Val Gillet at Sheffield on multiobjective reaction optimization in connection with a project to find new uses for byproducts in chemical engineering processes, and from my Data Science colleague Peter Corbett on recommending articles. Jonas Boström of AstraZeneca has had a lot of media attention, and a queue at the poster session, for his work on exploring molecules in virtual reality.
On the social side, we had a lively talk from a local brewer, ably simultaneously translated by Tim Clark at Erlangen-Nuremberg, in which we learned that IPA has not just reached the trendy parts of Berlin, but even Fulda.