… point zero. Soon. Hopefully. In 1997 I decided to start my own structure editor and called it JChemPaint. Soon after, documented here, Egon joined and a lot of open cheminformatics developed afterwards. 🙂 Now, my team and the Bioclipse guys at Uppsala, are at work designing and implementing JChemPaint 3.0, which will have a […]
Chem-bla-ics, the blog of my long-term collaborator Egon Willighagen, is celebrating its third birthday. I guess it is not only the birthday of the blog but also of Egon as a blogger, so all the best, Chem-bla-gon, from me and my team. Egon has made a lot of nice and interesting contributions to chemical blog […]
Mark Rijnbeek, who has moved to my team last month to work on the chemistry search engine for our new chemogenomics data, has given Rajarshi‘s new fingerprint implementation a test. Mark was bored to hell by the performance of the version he had in hand and it turned out that it was my old one, […]
Very exciting things have just happened here at EBI in the area of chemoinformatics and drug discovery: The Wellcome Trust has awarded £4.7 million to the European Bioinformatics Institute (EBI) to support the transfer of a large collection of information on the properties and activities of drugs and a large set of drug-like small molecules […]
I do not normally recommend books that I read to a wider public. Partly because I’m disappointed if someone dislikes a book that I loved, partly because I do not think that my taste is of interest to anyone, partly because 90% of my reading was written by Terry Pratchett. In addition, when it comes […]
Back after an afternoon of heavy hiking to Castle Boymont uphill from Schloss Korb. Great stuff. Day 3, Morning Session on Macromolecular Interactions: P-P, P-NA, NA-Light Sara Linse of Lund report on her group’s work on Protein Interactions, Association and Fibrillation. Systems Chemistry is the study of molecules acting collectively, she proposes. Her focus of […]
The Wednesday morning session is about to start. Paul Labute chairs it. Tom Blundell of Cambridge starts with “Exploring Biological and Chemical Space with High-Throughput Crystallographic, Biophysical and Computational Methods: The new Dimensions of Drug Discovery”. Tom starts with a view on a cell, stating its complicatedness or complexity. He points out the large number […]
I was invited to give my views on some new chemistry in European Bioinformatics at a Meeting held by the CICAG group of the Royal Society, held at Burlington House, London. Peter Murray-Rust set the scene by emphasising the importance for Open Data. He showed some fantastic work on data extraction by OSCAR from theses, […]
… with a reasonably small footprint … and we’ll soon have one that is actually usable. Well, with the JChemPaint applet, as used in NMRShiftDB, we do have an open source structure drawing applet available but we (as in “the makers”) have to admit that it still has a pretty big foot print. If you […]
The first user workshop of the European Bioinformatics Institute’s (EBI) database and ontology of Chemical Entities of Biological Interest (ChEBI) is over. We had about 30 participants from industry, universities and research institutions. The user workshop started with three talks by ChEBI users reporting on their particular use of our resource. Colin Bachelor from the […]