Can Automated NMR Analysis Cure Gephyrophobia?

October 8th, 2009 by Max Petersen, Ph.D.

It wasn’t until my career steered towards marketing that I was diagnosed with gephyrophobia – the pathological fear of bridges. Certainly, years of riding motorcycles in Southern California’s backcountry never triggered this anxiety disorder, but the realization that a simple query on istockphoto for “bridge” and “puzzle” returns 56 variations of chasmcrossing stereotypisms. My guess is that if you are gainfully employed and work outside the shelter of academic or government institutions, you have been exposed: The “bridge” as a symbol. To make you work better. With your colleagues. With other departments. In general: To cross a chasm.

A car about to cross a chasm. Or is it?

A car about to cross a chasm. Or is it?

Working as a product manager for Pipeline Pilot, I had no choice but to face my fears. There are no two ways to put it: Pipeline Pilot is a “bridge,” it helps scientists and departments work together – better.  Now, don’t get me wrong – I have nothing against teamwork, I think it makes it worthwhile commuting 60 miles to work every day and wondering what frequent flyer status comes after “Platinum.”  My fears are empty marketing promises that create customer reactions ranging anywhere from confusion to disappointment.

Customers I mainly interact with work in analytical labs. Last time I checked, they are concerned with analyzing boatloads of data in the shortest time possible. Sure, they could use a bridge when it comes time to toss the results over the fence to the chemists that originally requested the work. And after quite a bit of effort from my colleagues in  Cambridge R&D, we can now process NMR data in Pipeline Pilot. And although I have no delusions of grandeur that Accelrys would invest in this project simply to address my exotic condition, I still hope that the next time I drive over the Bay Bridge to see my favorite customer, my heart will be beating at its customary 120 bmp.

I would also like to thank all the great people at Modgraph helping us integrate their first rate NMR prediction engine, NMRPredict, into Pipeline Pilot. Not only would our NMR release have been significantly less complete, but it makes Accelrys’ vision come alive that Pipeline Pilot is an open integration platform for scientific applications.

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What do the latest animal testing figures tell us?

July 31st, 2009 by Gerhard Goldbeck-Wood, PhD

The UK Home Office released new statistics on animal testing in the UK last week (21 July 2009). As reported by the BBC , the figures show a strong upward jump.  In 2008, 3.7 million procedures using animals were carried out in the UK, representing an increase by 455,000 or 14% in 2007. Digging a bit deeper into the statistics shows some interesting trends.

The increase in number comes almost entirely from a strong increase in the number of fish procedures (278,000), followed by mice (197,000).

Animaltestingchart1

Whereas others have remained stable or declined:

Animaltestingchart2

According to the report, these seem to be strongly related to increases in biological research. That’s got to do with the increasing attention and promise of personalized medicine and genetic targeting.

It’s also interesting to note that, apart from breeding related activities, medical research and pharmaceuticals safety dominate by far. Procedures relating to ecology, and substances used for example in industry, agriculture and food only sum to about 100,000, or just a few percent of the total. Also, these procedures have seen a decline overall, for example, by 20% for substances used in industry. There have been no tests at all on cosmetic substances, in fact none since 1998.

So what’s it telling us?

There have been great advances over the last 10 years in making use of alternative testing methods. In vitro testing has become more established for cosmetics, and animal testing either has been phased out already or is on its way out very soon in Europe as a result of the 7th Amendment to the  Cosmetics  Directive.

While similar trends hold for substances used in industry, it will be interesting to follow this trend in 2009 and 2010, as the majority of substance assessments for the submission of dossiers due to the REACH legislation are taking place. By anecdotal evidence, talking to folks during the recent SETAC conference, labs are getting busy, and in some cases completely booked already with REACH related work. However, that work load also includes massive amounts of data gathering, literature searching, analytical testing, as well as in-silico methods such as QSAR and read-across. Quote: “Some people will soon get in a panic about closing the data gaps.”

The question is, how are organisations accessing, processing and handling the information, and making best use of data and information in the literature that’s already out there?  How about a web based ‘workbench’ that’s geared up to support toxicologists and other scientists as well as managers in the field to gather, process, share and report that information? We’ve built out a proof-of-concept for anyone to take a look and try, which includes examples of different functions, from database and document searches, and predictive toxicology analysis to facility monitoring. The trick is that as it is built on the basis of Pipeline Pilot protocols, it’s highly configurable and extensible with almost any third party tool. So it can be built or re-modelled to match the user’s routine practices.

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