Why plain QSAR is not enough for me...

Amanda had a very nice post on Small molecules that modulate quorum sensing. It’s the perfect read for a Sunday morning, when you have a view looking down on Strasbourg from a hill in the Black Forrest. Biology fascinates me, particularly when small molecules are involved. And the molecular signaling used by these bacteria is just delightful. Make sure to read up on the small squids in 96-well plates too! (And we are worried about varkensflats! That’s put in perspective :) These very small squids have a symbiosis with bacteria that light up under certain conditions, and this squid species learned how to control that lightning. Nerdy facts like this adds that coolness factor that outliers in QSAR lack.

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Outscoring old science

Rich posted a nice quote the other day on the introduction of the forward pass in football some 100 years ago, and linked that to sciences. I commented with the remark that the outscoring is the problem:

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New InChI software beta: license issues resolved and InChIKey

The IUPAC/NIST team made a beta release of the next InChI software release:

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Double-charging your readers: quite unacceptable indeed

Peter has been doing an excellent job in advocating ODOSOS , and one of his posts even hit Slashdot.

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A JChemPaint Hack-a-thon

Niels and I held a JChemPaint hack-a-thon today (the IRC log). We had a quite ambitious agenda:

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NXClient on Ubuntu Gutsy

If you, like me, already upgrade to Ubuntu Gutsy, and use nxclient for remote login (highly recommended, though proprietary code), you might run into the problem that the login no longer works, returning the message “Cannot find KDE environment.”. Ubuntu’s Lauchpad (generally an excellent service) was rather uncooperative and disregarded a bug report about the problem, I found the solution with grep -ri kde /usr/NX:

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XCMS on Ubuntu Feisty

I just installed XCMS 1.9.2 on my Ubuntu system. XCMS is a GPL-ed R package for metabolomics data analysis. Just for the record, you need to install the Feisty packages for NetCDF:

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