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Are We There Yet? Automated Structure Verification (ASV)

May 19, 2011
by Ryan Sasaki, NMR Product Manager, ACD/Labs

When I created this blog several years ago, one of the first links I added to my blog was to Stan’s NMR Blog. Over the years I have had the pleasure to meet Stan who is a wonderful individual. His blog is very interesting, Stan is incredibly knowledgeable, and I really enjoy his writing style.

Recently, Stan posted about a topic, those readers who follow my blog know I am very passionate about; Automated Structure Verification (ASV). The initial entry was very thought-provoking and while I think the numbers Stan posts regarding the number of spectra chemists interpret below are too high, I think he’s put together an interesting argument nonetheless about the need and application of ASV in the scientific community:

The typical application area for such a product is drug discovery, meaning Pharmas. I was told that these Companies employ masses of chemists who have to interpret some 50 spectra a day, having only 8h/50 = 9:36 minutes per spectrum. Clearly, they don’t wag their tails, nor wish to pursue more balls. They were reduced to the echelon of routine workers and they hope that the new software might give them a few minutes more time to maybe ponder again that strange spectral peak that looked like an interesting challenge. Illusion, of course, because their top CEO’s hope that the software will make half of the chemists redundant, leaving the rest doing a spectrum every 4:48 minutes (guess who will prevail).

Stan’s entry definitely triggered some interesting comments from the community as well, in addition to a follow up letter from John Hollerton, GSK.

My take is that we don’t need to be waiting 3-5 years for this technology to become more relevant…it already is! It is already being used in the industry. However, the secret is finding and recognizing the right application for it within the industry, and that application will vary considerably from lab to lab.

It seems the main discussion about this completely surrounds whether or not ASV can replace the NMR interpretation of the medicinal or synthetic chemist. Of course this is the ultimate goal, but it should not be considered the only goal. John eludes to some other applications in his letter and there are other uses as well.

I will blog more later about my thoughts on the “Reality of the New(ish) Discovery Environment” as it pertains to NMR and more thoroughly justify why I feel the way I do about this technology. But for me, the bottom line is that this is not just a concept, it’s not a dream that we need to wait be realized in the next 3-5 years. It is also not a new technology on the horizon. Our first publication on this topic was back in 2006 and we’ve continued to build on those approaches in 2007 and 2008. Work was done by Griffiths et. al in the late 90s and early 2000s. The techonology has only gotten better and better. We have been working diligently with industry partners for over the last decade on this concept. It is not new and it is not an unsolved area.

Just to be clear, am I saying this technology is ready to completely replace the NMR interpretation responsibilities of the average medicinal/synthetic chemist? Definitely not.

Can it be used to help chemist make better, faster, and more independent decisions? Yes. Can it be used in complimentary way to the chemists existing interpretation workflow? Yes. Can it used to be validate the quality of registration libraries? Yes. Can it be used to verify compounds purchased from external sources, whether this are assay materials or simple starting materials? Yes.  The list of applications go on for a while.

I believe current ASV applications can improve all the above workflows. The key is identifying the best applications and practicing caution in how this technology is deployed and used by chemists.

In conclusion, my advice is that if we continue to treat this technology as only applicable to the ultimate goal, perhaps it will take longer than 3-5 years, or perhaps NMR will become irrelevant before we get there. The goal of NMR scientists, hardware, and software vendors should be to work hard to continue to make NMR technology relevant in all industries. If we can do this, we all win.

One Reply to “Are We There Yet? Automated Structure Verification (ASV)”

  1. Good point. If we had waited for the automobile to incorporate electric windows, air conditioning, cruise control, automatic transmissions and radio … we would have been waiting a long time when all the while we could have been riding to our destination instead of walking.
    We have now been using ASV in some form since 2007 and learn new ways to leverage what it gives us nearly every year. At the moment it is a gateway enabling feature that is helping us to consistently and continuously grow a useful spectral database that I hope to be able to even further harness (and harvest) soon and produce a payback beyond the workload reduction and confidence that it was originally intended to provide for our compound collection.


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