The 2nd German Conference on Chemoinformatics\nstarted yesterday, with two chemoinformatics tutorials: one on industrial chemoinformatics (I saw this presentation\nbefore… not sure when), with a good overview on integrating different information sources; the second one was about\nopensource chemoinformatics by Christoph Steinbeck (being involved\nin opensource chemoinformatics for almost 10 years now!), which included a Bioclipse\ndemo (by me) and a demo by Thomas Kuhn on the CDK based chemoinformatics plugin to\nTaverna. Other opensource projects of the Blue Obelisk\nmovement were mentioned and a few outside it too.
\n\nThe conference is in honor of the life work by Prof. Gasteiger, who gave an\noverview of chemoinformatics in his group, Germany and Europe. He stressed the need of education in chemoinformatics,\nlike in Obernai. He also highlighted that we, today,\nare still solving the same problem as 30 years ago. Which is true, which is why this channel is called\nChem-bla-ics , trying to solve that problem. When asked if opensource chemoinformatics\nform the start would have addressed this, he replied that he requires people to cooperatively do research with his\ngroup; opensource clearly cannot enforce that.
\n\nTodays program had a number of interesting presentations (I, unfortunately, missed the first presentation, so\nhave to visit that group soon now, to make up for that.) Prof. Aires-de-Sousa\nshowed his work on MOLMAP for mapping metabolic networks (KEGG really, see my\nearlier blog ), and showed,\njust as proof of principle, classification of organisms based on this.
\n\nJ. Weisser talked about docking, still an obligatory topic. This work really showed two new approaches: the use\nof QM partial charges (the example showed an improvement in RMSD of a factor 10, not very statistical, but\npromising indeed); the second was the fact that water does not like to be in tight spots, because of reduced\npossibilities for hydrogen bonding. A concept common in understand supramolecular phenomenon, but I have not\nseen this applied to docking before. But I am no expert in that field. M. Wagner showed work on using KEGG\ndata to estimate likely metabolites, and the use in reducing effects of metabolic degradation. T. Schroeter\nintroduced me to gaussian processes, a new data modeling method. Quite\nembarrassing to get introduced to such, as being specialized in modeling methods for chemical problems.
\n\nThe poster session was, as normally, really exhausting, talking to a lot of people. Having a booth at the exhibition\non opensource chemoinformatics added a nice twist to this. I therefore skipped the FIZ-award winner lectures, so I\nhope someone else will blog about those.
\n\nOne last note: Sun started releasing their Java platform under the GPL license.\nJim, seems that they proved me wrong .\nThe class library is still not GPL, but is expected to become licensed such somewhere in the first half of next year.
", "summary": "The 2nd German Conference on Chemoinformatics started yesterday, with two chemoinformatics tutorials: one on industrial chemoinformatics (I saw this presentation before… not sure when), with a good overview on integrating different information sources; the second one was about opensource chemoinformatics by Christoph Steinbeck (being involved in opensource chemoinformatics for almost 10 years now!), which included a Bioclipse demo (by me) and a demo by Thomas Kuhn on the CDK based chemoinformatics plugin to Taverna. Other opensource projects of the Blue Obelisk movement were mentioned and a few outside it too.", "date_published": "2006-11-13T00:00:00+00:00", "date_modified": "2025-02-16T00:00:00+00:00", "tags": ["cheminf","conference","openscience","bioclipse","cdk","taverna","java"], "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286" } ] } ] }