Sharing insights and tips for streamlining the chemist workflow

Posted on June 14th, 2022 by Louise Springthorpe in Chemistry

Whether you are an academic seeking a potential next-level cancer treatment, a pharma company charting out the competitive landscape, or a researcher wanting to stay on top of the latest bioactivity and pharmacological data relevant to your specialty, the Reaxys User Day 2022 proved a cornucopia of tips and tricks for chemists on how to streamline their workflow. Now, in case you missed the big day, these presentations are now online. Watch and learn.

On 6 April 2022, the first Reaxys User Day
brought together a global array of experienced chemistry researchers to share
how they are gaining faster and more reliable access to the information they
need. These user presentations covered successful approaches when facing key
challenges around identifying emerging competitors, assessing bioactivity of
compounds, obtaining and customising retrosynthesis routes, and much more.

With Reaxys being a continual work in progress
as it applies more AI-enhanced technologies to drive efficiencies in synthetic
chemistry and deliver insights that fuel research, the day was also an opportunity to be updated by the Elsevier team
on the latest developments in discovery technology.

Driving innovation in
synthetic chemistry

Moritz Classen is a PhD candidate at the acclaimed Carreira Research Group at ETH Zurich. As an enthusiastic champion of Reaxys, he believes predictive retrosynthesis should become a valuable part of every chemist’s toolkit. Less than six months ago he presented a webinar called ‘Predictive Retrosynthesis: Development, use and adoption by chemists​’. “But with all the recent developments, I’ve had to update it extensively,” says Moritz.

Moritz explained how the predictive retrosynthesis tool arose from the work of Professor Mark Waller as originally outlined in the acclaimed Nature-published paper ‘Planning chemical syntheses with deep neural networks and symbolic AI’. “But you will see the work actually goes back further to that most famous of total synthesis chemists E.J. Cory,” he notes.

“In general, our group finds it very
time-saving, user-friendly and intuitive – especially since it’s so well
integrated into the Reaxys interface, which most of us are already very
familiar with,” says Mortiz. “And recently, it’s become much more flexible and
customisable. For example, if you are working in academia you might need to
focus on gathering cheaper starter materials. But if you are working in big
pharma with scaling in mind you may opt for greener options,” he explains.
“Meanwhile you can easily toggle between the reaction routes and look up any of
the offered literature references for every step along the way.”

“As you can see, the program needs the input from people that are accustomed to synthetic chemistry in order to find the most feasible route. In other words, this tool is very much out to amplify a chemist’s abilities and not replace them,” says Moritz. “It just makes our lives easier when it comes to the boring stuff. In this way we can focus on the interesting parts of chemistry: finding all these novel disconnections and novel scaffolds.” His updated presentation Predictive Retrosynthesis: Development, use and adoption by chemists can be viewed on demand now.

Designing novel and effective
compounds

Dr Elena Lenci is a young prize-winning synthetic organic chemist at the University of Florence who is indeed focusing on creating novel scaffolds. In her presentation, ‘Amino acid derived molecular scaffolds for the development of novel anticancer agents’, she gave an overview of research she conducted over the last years wherein Reaxys proved extremely useful.

“I can’t imagine how the work was done before
Reaxys. I’ve always used it,” says Elena. “But I’ve heard stories from my
professors on how they had to go to the library, find the right abstracts and
then go to another library to read the actual paper. It would easily be a day’s
work! For me it takes just five minutes in the office to find the reaction I
need, and then I can go back to the lab. It’s amazing. It’s like looking for a
cake recipe!”

Like many researchers worldwide, Elena is
doing the painstaking work of finding molecules that can be used to make cancer
treatment more targeted – and therefore with fewer side effects. Her focus is
on a family of receptor enzymes called matrix metalloproteinases, because these
enzymes play a key role in the growth and spread of tumours. “Two of them are
especially very critical, MMP2 and MMP9, because they are overexpressed in a
variety of different cancers. However, the block of only these enzymes did not
prove to be effective, as tumour cells can often find a way to escape this
effect, in order to activate another molecular pathway,” Elena says.

“But if we block two, three or even four
different molecular targets, it becomes more difficult for the tumoral cells to
proliferate,” she adds. “We are still at the beginning. But I just find it
unbelievable that people still need to suffer so much from chemotherapy. We
need to change this. And I really believe multitarget antitumoral agents have
the power to do this. We still have a lot to do, but I believe we’ll get
there.”

Like Elena, Alessandro D’Urso is another prize-winning Italian researcher – and an associate professor at the University of Catania. Since being a runner-up for the Reaxys PhD prize in 2010, he has participated in various Reaxys-related committees and conferences. “Of course, I use the database to search for certain information or keeping up with the news around a topic, but I also have many fond memories around Reaxys – in terms of networking and meeting younger researchers,” says Alessandro.

In his presentation ‘Interactions of water-soluble porphyrins with biomolecules’ he made
an overview of his research around the “long-lasting friendship” between
porphyrins and biomolecules. Porphyrins are highly versatile molecules that
exhibit unique electronic properties by which spectroscopic features can be read, and have already been
applied in nanotechnology and biomedicine. “Most recently, we investigated the potential of
porphyrins as an inhibitor and modulator of proteasome, which is the protein
involved in many biological processes,” says Alessandro. “The inhibition of
proteasome is a promising strategy to cure tumours.”

Monitoring the competitive landscape
– and beyond

As the academic world works on future impact, the business world confronts the here and now – and, ideally, the here and now of both today and tomorrow. And in an increasingly complex world, a simple competitor analysis will no longer do, according to Vinod Honmute, who leads the Patent and Competitive Intelligence Team at Aarti Industries, a leading Indian manufacturer of speciality chemicals and pharmaceuticals. With his ‘Process for uncovering information by Technology Landscape’, Vinod explains how he uses Reaxys to uncover not only potential competitors, but also emerging trends and technologies, as well as potential collaborators across the full life cycle of a new product’s development.

Meanwhile, the presentation ‘Using Reaxys for searching pharmaceutical patent applications’ sparked much interest and discussion, asRasha Gamal Lotfy outlined the challenges of her job as Head of the Pharmaceutical Examination Section at the Egyptian Patent Office. “We are always trying to find the balance between the owner of the patent and society at large. Yes, we must ensure the original owner has their exclusive right to their money and return on investment. But we must also ensure, society benefits from these rights once the patent expires – which in Egypt is after 20 years,” says Rasha.

Rasha cites one story to highlight the importance of her office’s work. From the 1960s, Egypt was facing one of the highest rates of the hepatitis C virus (HCV) in the world. When a U.S. pharma giant sought to patent a treatment in Egypt, the patent office was able to show it was neither novel nor inventive – something that other patent offices were unable to prove previously. With the patent rejected, the government then fast-tracked the generic options and millions were quickly and inexpensively treated.

According to Rasha, “This is actually a
specific challenge in developing countries. Many companies try to profit by
increasing the life of a patent by making a slight modification without making
a real development. And this is a challenge to review and catch. Right now, we
have many cases in court related to this. And it’s taking a lot of our valuable
time.”

Happily, Reaxys works to streamline the
office’s work. “It’s one of the most important databases to do our job –
especially when it comes to pharmaceuticals. And it’s one of the very few
databases that allow for a structure search in both the texts and the drawings.
With exact search we can check for novelty, and with a similarity search we can
find closely related compounds. And we can extend this to substructure search.
We can even create our own structured drawings from scratch,” enthuses Rasha.
“With access to so much information, we can quickly determine whether something
is truly novel and inventive.”

Watch the presentations from Reaxys User Day 2022 on-demand.

If you’d like to be the first to hear about all things Reaxys and have the opportunity to help us improve your Reaxys experience and participate in the next event, please join the LinkedIn Reaxys User Group.

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