chem-bla-ics: March 2007

ACS Chicago - Day #3

Tuesday promised to be an interesting day: an interesting 'Scientific Communication' CINF session in the morning and early afternoon. And, rather important to me, the Blue Obelisk dinner that night, just after another CINF party, where I chatted with a few others about options of a chemistry equivalent of the Google Summer of Code; who knows what happens this summer, but start thinking about ideas on how to increase the web experience of chemistry journal web pages.

The GSoC

Now that I am talking about the GSoC, you might have realized that the CDK and Bioclipse did not make it as mentoring organization.

Mar

ACS Chicago - Day #2

The wetter was much better today. This is a view on downtown from the walking bridge between Lake Side and McCormick buildings of the conference site:

CINF morning

Yeah, more CINF session reports; I'm a chemoinformatician, remember. Chen showed us around in the latest changes in ChemDB, such as retrosynthesis planning.

Mar

ACS Chicago - Day #1

I was happy to notice just a minute ago that the first blog items covering the ACS meeting are popping up: C&EN has a set up dedicated blog about the meeting, Nature's Sceptical Caterine wrote she has reached the meeting too, Richard wrote about the scent of bugs in wine (or so), and Kyle won't make it other than tomorrow. Additionally, Nature is running a coverage of the ACS meeting. On the reader side, Paul is hoping that Whitesides will be blogged about.

Mar

Arrived in Chicago...

I arrived in Chicago yesterday afternoon. Much warmed than the cold Chicago the ACS promised me, so my winter coat was really not necessary. Is this global warming? Or was the ACS simply wrong? Anyway, very foggy indeed, just like the Chemistry World blog wrote:

There were several other Dutch chemists on the plane, among which a few formed postdocs from Nijmegen, who I knew from the time I was still a M.Sc. student in organic chemistry.

Mar

Chicago (Bulls), here I come!

I had some fun today with making prints of reservations etcetera for my trip to the ACS conference in Chicago. Went over to the website to make a print of the location of the hotel I am in. (Intercontinental Chicago: in case you want to leave me a message to meet up over breakfast or so.) Anyway, so at the ACS website I found a notice that the ACS Housing people closed down and that I should contact the hotel directly. Fine, no problem. Oh wait, my hotel is not in the list.

Mar

Pipelining chemical information with Yahoo Pipes

Chemists are picking up Yahoo Pipes, or, as Noel calls them, Pipeline Pilot for RSS feeds. I tend to agree, as the source of the workflows are closed, that is, at least require registering to the Yahoo webpage.

Several chemical applications have been developed since. One was developed by Kermit who wrote an aggregator for mass spectrometry journal articles. And Mitch has set up a similar feature for ACS journals.

Mar

What is dapagliflozin?

QDIS blogged about Bristol-Myers and AstraZeneca teaming up for a new drug called dapagliflozin. Now, dapagliflozin is, this week, the most used search keyword in Google, leading to Chemical blogspace.

I wondered what the chemical structure of this compound is. The AstraZeneca and Bristol-Myers Squibb websites don't say. Since everything in pharma is patented I went to the US patent database and a search for DPP-4 AND inhibitor found the patents 6,995,183 and 6,995,180.

Mar

Fast molecular similarity with a new 3D shape descriptor

Jim reported about SPECTRa being in the news and ./ about Toward a 3D Search Engine. These two items have in coming that they deal with the article Ultrafast shape recognition for similarity search in molecular databases by Ballester and Richards (DOI:10.1098/rspa.2007.1823). The NewScientist wrote up their angle on it, with a quote from Henry Rzepa.

The article proposes a new shape descriptor which is requires little computational resources to be calculated.