QSPR modeling with signatures

I had to dig deep to find posts on QSAR modeling. There are quite a few on QSAR in Bioclipse, but that focuses on the descriptor calculation. In a quick scan, I could only spot two modeling posts:

3 minute read

My OpenTox Workshop contribution: The Lost Slides

During the nice presentations at the recent OpenTox Workshop, I noted that My OpenTox Workshop contribution: Linking explicit and implicit knowledge was lacking two slides. The slides should have had screenshot of the excellent Bioclipse applications Ola Spjuth has written in the area of computational toxicology. But here they are.

1 minute read

I’m just a sucker with no self esteem

Don’t let anyone fool you: The Offspring is really just talking about Science:

less than 1 minute read

CDK-JChemPaint #6: rendering atom numbers

I have made a few new CDK-JChemPaint patches in the past two days, the latest being patch 15. With the help from Gilleain, all rendering parameters are now using the new API, as explained earlier in this series.

1 minute read

And now for something completely different...

A cake so good, you like to protect it with whatever force you have.

less than 1 minute read

My OpenTox Workshop contribution: Linking explicit and implicit knowledge

Please find below the views I have expressed at the OpenTox Workshop in the nice Potsdam area near Berlin:

less than 1 minute read

CDK 1.3.5

A lot of changes in this release: the SMSD code (see doi:10.1186/1758-2946-1-12), removed outdated code (force field, R-CDK bridge), SMILES @ and @@ chiralities reading, a new IChemObjectBuilder interfaces, and several new features in the MDL IO classes. The full list:

6 minute read