Chemical Con Artists

This article on the Nature News website discusses the area of drug discovery, and how several classes of chemical compounds are often found masquerading as possible new drugs when in fact their apparent activity is merely coincidental. Such molecules are wrongly pounced upon by inexperienced or insufficiently supported chemists, who funnel valuable time and resources into such wild goose chases.

Much work is published in this area, with several compound classes being reported to have apparent activity against diseases which is in fact simply the molecules interfering with the screening. However, work carries on investigating these compounds which experienced chemists would know will leave nowhere, leading to the literature being polluted with false hope and validation, spurring more fruitless work to be carried out.

The article makes for an interesting read – a pan assay interference compound, or PAIN, can work its way through a whole range of tests giving false readouts until it is discovered, wasting an incredibly long amount of a chemist’s time and a company or university’s funding.

Clearly, more needs to be done to save medicinal and biological chemists from falling into the tempting trap of following up on misleading screening. More vigilance and research when choosing targets is obvious, but they also need to work together in order to prevent the same dead ends from being following over and over again. The Journal of Medicinal Chemistry is making a start by encouraging authors to include computer readable structures in their supporting information, so that filters may be able to spot such chemical con artists from being peddled as promising research avenues.

Be aware medicinal chemists – your active compound may not be all that it appears to be!


Scottish Scientists Relieved by No Vote

Last Thursday the UK and indeed people all over the world held their breath as the people of Scotland voted whether or not to go independent. It was reasonably close, but 55% of the population decided to remain in the UK – a decision which has pleased Scottish scientists, it seems.

This article by New Scientist gives us an insight into how the scientists of Scotland have reacted to such a possibly life-changing decision – and the overall feeling is one of relief. Many scientists in the country doubted the pledges of the Yes campaign to maintain the standards of Scottish research, and were concerned that access to funding would be considerably compromised by becoming independent.

Furthermore, there was a concern that good quality Scottish researchers would have been tempted to leave the country should independence be granted, taking their expertise away from the country and from the UK as a whole.

Two views of the whether the science in Scotland would have benefited from independence or not can be seen in this previous article from the website.

It seems like scientists from both Scotland and the rest of the UK can rest easy knowing that, for now at least, business can continue as usual, and no research has to be disrupted.


Exploring the Depths of Gaussian


Apologies for my recent lack of posts, but I’ve been away this week at Imperial College London for the NSCCS Gaussian Workshop for Beginners.

I thought I knew a little bit about Gaussian before it started, but this course really was an eye-opener! I studied a small amount of computational chemistry during my undergraduate degree, so I was familiar with the basics of the theory, but definitely needed to refresh myself on a lot of it.

Luckily, the NSCCS provided us with real experts in Gaussian, with two speakers coming from California to share their wisdom, with Professor Hrant Hratchian having worked for Gaussian previously and written part of the code.

We were led through lectures which boggled our minds a little at first, but they were made more clear through the later hands on sessions. It felt good to try out the software for ourselves, and carry out some very basic calculations, but we often ran out of time and couldn’t complete some of the exercises. Nevertheless, I feel confident I could carry out some of these simple calculations on my own compounds after this training.

What really surprised me was how easily you can calculate spectra and molecular orbitals using the software. IR spectra are simple to obtain, and you can visualise the vibrations using animations on GaussView – a really helpful programme that guides you through the entire process from inputting your molecule to reading off the results.

NMR spectra can also be calculated, although these calculations do take more time. This would be invaluable to my research, and I’m confident it would be worth the computational expense.

We were also told how to investigate transition states, account for solvation effects and carry out calculations on very large molecules without the huge corresponding cost.

Of course, these calculations only work well if you choose the right level of theory for your system, and this is the first bridge I’ll have to cross if my dip into computational chemistry is to be a success.

However, my first impression of the Gaussian package is that, if I can figure out how to make it work for me, it could prove very useful for my research, and I’m looking forward to giving it a try.


There is life after academia…how choosing to leave research is not a failure!

This editorial on the Nature News website discusses how scientists are often judged as ‘failures’ for deciding to leave the traditional research career path – and how this just isn’t so.

It’s becoming more and more common for people with science degrees and PhDs to decide to leave the research world behind to pursue different career paths, some outside the area of science altogether. This is hardly surprising, I know many of my peers who chose to do Chemistry degrees or PhDs without ever planning to have a career in the field, and even for people such as myself who want to pursue a career in the chemical sciences, can be put off by the sheer difficulty of landing that academic role.

While some news stories complain that the sheer volume of PhD graduates and Post Docs around are causing difficulties with getting into academia (and so students having to ‘drop out’ of research into other careers), this editorial suggests that the PhD should be celebrated as the path to a wide variety of livelihoods. Indeed, some organisations are actively advertising this fact as a positive when recruiting PhD students and Post Docs. Here at the University of Nottingham, we have career events with non-academic speakers, and are given the opportunity to take part in several training courses and modules outside of our area of research, so that we’re equipped with a wider range of skills for employment when we graduate. However, this isn’t the case at every institution, and more universities need to make it clear what options are available to graduates once they’ve finished their three or four years of research.

National Institutes of Health director Francis Collin phrases the prospect of a life outside of academia in a very succinct and positive way, simply stating that ‘they are not alternative careers, they are just careers.’ Very well put.

Following on from this, the website also have this great article describes the success of several ex-researchers who have led fulfilling lives in other sectors. It makes for a very interesting read!