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ACD/Labs Blog

I’d like to take a few moments to explore one technology which is the underlying heart of our solutions for scientists involved in NMR. The algorithms of ACD/NMR Predictors are perhaps now the unsung heroes of our software. But after becoming ubiquitous in our products (and that of other companies) is there any way to estimate how useful it is to have access to accurate NMR predictions? And will the advent of quantum computing have an appreciable impact on NMR predictions and interpretation?

I was flying home from Europe yesterday and was watching the Oscar award-winning movie “Good Will Hunting” starring Matt Damon, Robin Williams, Ben Affleck, and Minnie Driver: One thing I missed the first time I saw the movie, was a moment where Matt Damon’s character shows up at Minnie Driver’s dorm room to ask her...

PKC Pharmaceuticals is working very hard to try and not only remedy the issues that have come out of the Bosutinib issue described in previous posts and in other media outlets, but to also really understand what went wrong, what is out there, and how to clear the air on this issue. I believe they...

I’ve already described the Bosutinib fiasco in my last entry, and finished with a teaser that we would be back for more commentary on this topic. We plan a series of tests of our algorithms and systems to see if our software could have been used to prevent a situation like this. The main question...

Reality #1: LC/MS has become the primary analytical check for the medicinal chemist. I Love NMR, but it’s the reality So how did we get here? Clearly there a lot of reasons, but one of my hypotheses is based on the evolution of open access and the walk-up environment. No doubt that moving away from...

Reality #1: LC/MS has become the primary analytical check for the medicinal chemist. I Love NMR, but it’s the reality Reality #2: More often than not, NMR spectra are merely glanced at: Sometimes interpretation is based on the presence or absence of one peak (did my reaction go to completion?) How often are NMR spectra...

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 I finished a great book that made me think about different things on a lot of different levels. The book is called The Black Swan and the author is Nassim Nicholas Taleb. In short, a black swan is defined as an event, positive or negative, that is deemed improbable yet causes massive consequences. From...

Above is a picture of an example output of our automated structure verification routine. This highlights one of the strengths of our automated verification approach, one Phil Keyes calls a “fringe benefit” (See slides 39-42) in that following verification, you get an estimated assignment starting point. The output is a report, or spectrum file that...

An article co-authored by several ACD/Labs scientists, the Russian Academy of Scientists, and ChemZoo, Inc. has been generating a lot of interest over the past year. In fact, this article entitled, “Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist’s dream“ is the most accessed article of all time, on the Journal of Cheminformatics website....