First German Conference on
Cheminformatics (2005)

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A short report by Dr. Wendy Warr for Issue 12 of the Chemical Structure Association Trust newsletter

The Chemistry-Information-Computer (CIC) group of the German Chemical Society has held notable workshops for many years but they tended to attract only a select group of the German cheminformatics intelligentsia. The metamorphosis of the nineteenth workshop into the first German conference on cheminformatics (http://www.cic-workshop.de/) was designed to attract a more international audience and greater participation from industry. One fundamental change was that the main language of the conference is now English.

About 140 of us met up on November 13-15, 2005 in the attractive and historical town of Goslar, close to the old East German border. Industry attendance was reportedly up 30% and the speakers came from the Netherlands (Egon Willighagen from Nijmegen), the United States, the United Kingdom, Switzerland and Austria, and less than half of them from Germany. The all-German scientific committee clearly went a good way towards meeting its objectives and I hear that the committee, too, may be "globalised" in 2006. Make no mistake about it, though, there is a wealth of interesting research being done by teams in several German universities. Being able to learn first-hand about this research was one of the main successes of the new-style CIC-Workshop, as far as I am concerned.

The conference was sponsored by Bayer Business Services and supported by BioSolveIT, Chemical Computing Group, GNWI, and Intervet Innovation. There was a small exhibition and about 30 posters were presented. One particularly interesting feature of the meeting was the opening session where the young poster presenters each gave two-minute synopses of their work. This was useful both for the presenters themselves, who gained experience in explaining their researches concisely and clearly in a foreign tongue, and to members of the audience who were pointed to those posters likely to interest them most.

The four main session topics were cheminformatics and drug development, chemical information systems and scientific publishing, computational and theoretical chemistry, and eTeaching and eLearning. After-dinner talks (on two separate nights) were given by Dr. Bremer of Merck, Darmstadt, who gave a stunningly erudite presentation on the design and synthesis of nematic liquid crystals for active matrix displays; and by me, myself, outlining 25 years of erudite work in cheminformatics done by researchers other than myself (and, in particular, by Johnny Gasteiger, the winner of the 2006 ACS Award for Computers in Chemical and Pharmaceutical Research).

Other speakers well known on the international circuit were Tim Clark and Dimitris Agrafiotis. Clark's team uses local properties at the molecular surface as the basis for simulation and modelling, and activity and property prediction. Agrafiotis talked about clustering in alternating dimensions. There were also interesting talks from Peter Murray-Rust (describing the chemical semantic Web), Steve Bryant (talking about PubChem), Rob Brown (applying Bayesian analysis to a high throughput screen), Steve Heller (on Open Access, Open Source, Open Data and InChI) and Bartow Culp, who has been on sabbatical in Germany and was well equipped to talk about chemical information instruction in both the United States and Germany. Engelbert Zass of ETH, Zürich also spoke in the session on eLearning, describing in particular the "Vernetztes Studium Chemie" project (http://www.vs-c.de/).

René Deplanque presented the 2005 FIZ CHEMIE Berlin prizes for outstanding diploma and doctoral theses to Dr. Andreas Fuchs and Michael Meissner. Fuchs won his prize for a doctoral dissertation describing a new method in the field of drug design with the aid of which he was able to decipher interactions between sugars and bacteria on the surface of cells. On the basis of the theoretical results, Fuchs then synthesised a new non-carbohydrate ligand which could lead to an anti-inflammatory drug.

Michael Meissner won the diploma thesis prize for a new method which he entitles "OPSO: Optimised Particle Swarm Optimisation". His interdisciplinary work provides a bridge between cheminformatics and bioinformatics, for which his supervisor, Gisbert Schneider, anticipates a wide range of applications, particularly in computer-assisted molecular design. Both prize winners gave papers at the conference.

The second German Conference on Cheminformatics will be held on November 12-14, 2006. Put the dates in your diary now.