Chemical Editing...

As you might have seen, we, Uppala and the EBI, are working on the next generation JChemPaint. JChemPaint is an editor, and therefore, consists of a model (IChemModel), a view (IRenderer) and a controller (IController). See the many posts in Gilleain’s blog. 1 minute read

Chem-bla-ics turns 3!

Five days ago, my chem-bla-ics blog turned 3. Here’s the first post. It defined: less than 1 minute read

Chemoinformatics p0wned by cheminformatics... #2

Some time ago Noel ran a poll on chemoinformatics and cheminformatics, so I set up a poll too in part #1 of this series. The outcome is clear: less than 1 minute read

Jmol 11.6 RC 18 in Bioclipse

Just updated Bioclipse2 with Jmol 11.6 RC 18: less than 1 minute read

pKa prediction, or, how to convert a JCIM paper into Java

Lee et al. published last week a paper on pKa prediction (doi:10.1021/ci8001815). As the paper says, the pKa, and in particular the ionic state of a molecule at physiological pH, affects pharmacokinetics and pharmacodynamics. The paper describes a (binary) decision tree using presence or absence of SMARTS substructures to traverse the tree, allowing prediction of monoprotic molecules. 6 minute read

Who likes my FriendFeed posts most...

Felix has a small tool on his website to show me (or anyone else) who likes what I post on my FriendFeed account: less than 1 minute read

JChemPaint history: CML patches in 1999

There was some talk about the history of chemoinformatics toolkits by Noel and Andrew, which made me wonder on the exact history of Jmol and JChemPaint. Below is the email Christoph dug up from his archives: 1 minute read