• Online, multiplayer metabolomics game!

    I was just organizing my toreads, when I found this link: metabolaspel.nl, an online, multiplayer metabolomics game! It’s in Dutch, but I guess anyone will get the idea :) Two teams, each may have two players, fight each other in sugar-fat conversion, by tuning the metabolism parameters:
  • CDK Literature #5

    Time flies. Another CDK Literature (see also #1, #2, #3, #4). Quite a few papers have been published again, and I’ll briefly discuss a few of them.
  • Molecular QSAR descriptors in the CDK

    Rajarshi has patched trunk last night with his work to address a few practical issues in the molecular descriptor module of the CDK (and I peer reviewed this work yesterday). One major change is that the IMolecularDescriptor calculate() method no longer throws an Exception, but returns Double.NaN instead. The Exception is stored in the DescriptorValue for convenience. This simplifies the QSAR descriptor calculation considerably, and, importantly, makes it more robust to the input. Though only by propagating errors into descriptor matrix. Just make sure your molecular structures have explicit hydrogens and 3D coordinates, and you’re fine.
  • Commercial QSAR modeling? Sorry, already patented...

    QSAR has been patented in 2001 (US patent 20010049585).
  • Peer reviewed Chemoinformatics: Why OpenSource Chemoinformatics should be the default

    The battle for scientific publishing is continuing: openaccess, peer reviewing, how much does it cost, who should pay it, is the data in papers copyrighted, etc, etc.
  • Metabolomics needs you

    Over on Metabolomics In Europe I posted a ad for an open metabolomics position in our group. Go check it out!
  • Going to Science Blogging 2008: London

    On Saturday 30th of August I'll be in London attending the Science Blogging 2008 event. The Monday following that, I'll meet friends at the EBI, but Sunday is empty so far. I'd love to meet up that Sunday, so just ping me if interested. Oh, and this blog is using RDFa to markup the event, as discussed here.