Cresset ACS Spring 2012- ‘The Chemistry of Life’

We’re looking forward to another great event at the ACS Spring 2012 National Meeting in San Diego, March 25 – 29, 2012.  We encourage delegates to visit us at booth 1837 for a chance to enter the latest Design a Molecule competition and meet the Cresset team.  This event will be attended by North American Sales Manager Rae Lawrence, CEO Rob Scoffin, and Products Director Tim Cheeseright; each of whom can provide you with expert advice and information about Cresset software and services.

In addition to our exhibition booth, you can find Cresset in the Division of Computers in Chemistry, where we will be attending several sessions.   Tim Cheeseright is participating in the Drug Discovery session on March 29th at 11:15AM, giving a presentation on the advantages and disadvantages of 3D field based methodologies in drug discovery.  The presentation is in the San Diego Convention Centre in room 28E and attendance is included in the registration of ACS delegates so we encourage you to join the audience to learn a little more about Cresset technology.    Please find the presentation abstract below.

Assessing the Similarity of Compound Collections using Electrostatics and Shape, Does it Add Value?

The application of chemical diversity in the discovery of novel drug molecules is a contentious issue.  It can be argued that true chemical diversity has little relevance to the discovery of drugs. For instance, oral drugs have to adhere to a particular physiochemical profile in order for them to be absorbed and distributed effectively to their biological target.  The chemical space associated with oral drugs is thus reduced to a smaller region of the theoretical space.  However, practically even this reduced chemical space is still difficult to explore effectively without employing methods which reduce redundancy as much as possible.  The way in which chemical space is often defined and thus sampled effectively, is by using the 2D connectivity maps of atoms within molecules. These maps can be encoded as numbered features which can be counted and compared.  Although this is a particularly effective method on a large scale it has deficiencies.  These largely spring from what fundamentally underpins the interaction of a molecule with its biological target, which is not related to the chemical framework but to the 3D interaction of the surface of the molecule via shape and field complementarity.  We have investigated alternative methods of defining chemical space using 3D Field based methodologies – the advantages and disadvantages of which we will describe.

January 2012 Newsletter

Welcome to 2012!  To start the year off right, we’ve relaunced our services website to feature our new flexible service options, and included more of the good stuff- case studies.  Take a look here….

Cresset & Optibrium Collaborate

We’re absolutely delighted to announce a new partnership with the good people at Optibrium.  The collaboration will involve a two-way technology exchange, bringing Optibrium’s Stardrop software and our own desktop applications together to form better products for our combined customers.  These next generation platforms will help drug discovery projects quickly identify novel lead candidates with a high chance of success.

Read more about the collaboration here…

European UGM – Save the Date

It’s a brand new year and we have a brand new User Group Meeting to look forward to- please save the date!  Our next UGM will be June 20-21, 2012 in Cambridge, UK.  Once again, the event will be completely free to delegates, including an afternoon of software training with exciting new products and an interesting scientific program day. The program is in development so please contact us if you would like to present.

Learn more about the UGM here…

Cresset for Consultants

We’ve worked with consultants for over 10 years and  learned a lot about the kind of software access you need to succeed.  This is why we’re now offering a higher value, more flexible way for consultants to access our technology.  We’ve created special discounts and pay-as-you-go pricing options that enable you to provide great results to your clients at a cost that works for both of you.

Learn about consultant options here…

Meet our CSO, Dr Mark Mackey

Mark Mackey has been part of the Cresset team since day one and he’s been behind all of our scientific updates since then.  He’s working on some very exiciting products right now, so we asked him a few questions to learn more about what’s in the pipeline at Cresset and in the process we discovered that his dream holiday involves space travel.

Get to know Mark Mackey here…

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Meet the CSO: Mark Mackey

Dr Mark Mackey founded Cresset with Andy Vinter almost 10 years ago and has been involved in every product Cresset has released since.  Before Cresset, Mark earned a PhD in Chemistry from Cambridge, and developed his molecular modelling and software development skills at Napp Pharmaceuticals and Merck.

Mark is the bright, focussed man behind the software and Cresset has grown to its current state in large part because of his good work.  Meet our CSO, Mark Mackey:

1. What was your first job?

My first real job (apart from paper rounds and the like) was working for a department store in Hobart on Friday nights and Saturdays, to earn some money while I was a student. Despite having no knowledge whatsoever about gardening, I was put in charge of the garden department after the previous incumbent got sacked. He’d been told to water the plants, took the instruction to heart, and drowned several thousand dollars of cacti. I managed to avoid that pitfall, at least, but I can’t claim that the plants thrived under my care!

My first proper science-related job was in the six months gap between finishing my undergrad degree and starting my PhD. I worked in the oceanography division of CSIRO (the Australian government research agency), developing a mathematical model to predict the abundance of different types of phytoplankton from HPLC measurements of phytoplankton pigments in seawater. The paper from that work has more citations than everything else I’ve published since put together, which in a way is rather depressing.

2. What would you say is your career highlight thus far?

Helping found Cresset! I’d worked with Andy previously, at a small pharma company called Napp, and as a result was one of the few people who knew Andy’s code. When he was putting Cresset together, he asked me to come on board. It took a lot of soul searching to leave a comfortable, secure job for life with a big Pharma company to join a tiny start-up with limited funding. However, I’m glad I did, as getting Cresset to where it is today has been great fun. Also, Merck closed the site that I’d been at less than two years after I left, so the “job for life” wouldn’t have worked out anyway…

3. Are there any exciting new changes or developments in the pipeline at Cresset?

I’m really excited about the new QSAR and molecule design product that we’re putting together at the moment. I think it will be an incredibly useful tool for the hard-worked drug designers out there.

4. Who has been your biggest influence professionally

It would have to be Andy [Cresset founder, Vinter]. I’d originally wanted to do my PhD with Andy, but that didn’t happen for funding and departmental reasons. However, I worked alongside Andy’s postdocs while doing my PhD, and jumped at the chance of an industrial postdoc with him through Napp. We’ve had great fun over the years drilling down to the physics of intermolecular interactions to try and really understand what’s going on.

5. What do you think about the future of Drug Discovery technology?

In my gloomier moments I sometimes wonder if there is one – many big pharma companies seem to be imploding under the weight of short-termism and management fads. However, there are still many unmet clinical needs, so we need more, better drugs. They’re getting harder and harder to find, at least in part because all of the easy targets have been done so that we’re now into the realm of Things That the Biologists Don’t Really Know Enough About (e.g. the controversy about the secretases and Alzheimer’s). I don’t have a simple answer for this, although I reckon that there’s definitely an argument for more phenotypic assays – it’s a rare protein where we know for certain what the biological effect of occupying an active site is going to be.

The one thing that the last decade or two has taught us, I think, is that more data isn’t necessarily better. Building libraries of 1015 molecules and running assays against the whole proteome doesn’t get you useful small molecule drugs any faster. These technologies are useful, no doubt about it, but they aren’t magic bullets. Pharma company management loves magic bullets, though, so the one prediction that I can confidently make is that in ten years’ time everyone is going to have spent bucketloads of money on Index Phased Array Flow Chemistry or whatever the next fad is. I can also confidently predict that it will turn out to be moderately useful but nowhere near as useful as its proponents originally made out.

In essence, to do small molecule drug discovery well, you need some really good chemists to work on a series of molecules until they understand in their guts what’s going on in the SAR. Computational chemistry, if done well, can really assist with this, but it’s a brave modeller who’ll try and outguess the educated mark I eyeball.

6. What do you love most about your job?

I love programming, and I love chemistry. I’m lucky to have the chance to do both together! I get the most satisfaction, I suppose, from seeing a scientific technique that I worked on get turned into software that people actually use. Writing papers is important, but let’s be honest: most published work gets read a few times, cited a few times and then largely forgotten. However, if you turn your great idea into a piece of code that’s released and used worldwide, you know that your ideas have made a real difference.

7. Which kind of developments are you most excited to work on?

Methods development! I enjoy the applications side of modelling, and I enjoy programming, but most of all I love trying to find new computational techniques to do nifty stuff with molecules.

8. What would you eat for your last meal on earth?

I’m allergic to dairy products, and have been largely milk-free since I was a teenager. Given the lack of time for the effects to come and bite me, I’d go overboard on chocolate éclairs, camembert, and ice cream!

9. What are you reading right now?

I’m alternating reading “Altered Carbon”, by Richard Morgan (Jet-black noir SF), with Paladin of Souls by Lois McMaster Bujold (theologically-inclined fantasy). In between there’s a stack of papers in the “to be read” pile!

10. You’re forced to go on holiday tomorrow.  Where would you go?

The Moon. It’s 2012, dammit, there ought to be daily scheduled services by now. Given that there aren’t any, I’d go to somewhere on the Great Barrier Reef and learn to scuba dive.

Want to speak with Mark about Cresset’s innovative science or just chat about space travel?  Contact him at and he’ll be please to speak with you.

Cresset and Optibrium Announce Technology Collaboration

Cambridge and Welwyn Garden City, UK, (January 4th, 2012) – Innovative software and services provider Cresset, and  Optibrium, a provider of software solutions for drug discovery, today announce an agreement to collaborate on the development of next-generation platforms. The innovative companies will work together, combining unique approaches to help drug discovery projects quickly identify novel, potent compounds with a high chance of success downstream.

The collaboration will involve a two-way exchange of technologies: Optibrium’s ADME[1] models, currently provided as a plug-in module for its StarDrop™ software platform, will be made available to users of Cresset’s desktop applications. Similarly, Cresset’s FieldAlign™ software, which helps chemists understand the three-dimensional structure-activity-relationship of their chemistry in order to design active compounds, will be made available as an optional plug-in module for StarDrop, which helps project teams to confidently target compounds with a good balance of properties for their therapeutic objectives.

Achieving a combination of potency with appropriate ADME and safety properties is essential to the discovery of high quality drug candidates. Cresset’s molecular field technology provides unique insight into the biological activity, properties and interactions of molecules, which enables biologically meaningful comparisons that are not limited by two-dimensional structure.  Optibrium’s StarDrop platform helps to guide decisions on the design and selection of compounds by integrating in silico and experimentally measured properties using a unique multi-parameter optimisation approach, chemical space and Glowing Molecule™ visualisations and predictive modelling.

Dr. Matthew Segall, CEO of Optibrium, said, “We are very happy to be working with the team at Cresset. This collaboration furthers our aim to deliver leading edge in silico technologies directly to the desktop of all drug discovery scientists through StarDrop’s user friendly, interactive interface. The new FieldAlign module in StarDrop will bring a powerful 3D view of compound interactions that will complement StarDrop’s existing 2D QSAR models.”

Dr. Robert Scoffin, CEO of Cresset, added “This collaboration is an excellent opportunity for two companies to combine talents and technologies in order to offer a better product to our combined customers. This highlights the power of bringing together complementary technologies from leading-edge companies to better address problems in Drug Discovery.”

The technology shared under this collaboration will form new components in upcoming releases of Optibrium’s StarDrop and Cresset’s desktop applications. Full details of these exciting new developments will be announced soon.

For more information about StarDrop and Optibrium’s software solutions please visit Optibrium’s website, alternatively please call +44 (0) 1223 815 900 or email Optibrium.

For more information about Cresset’s software and service solutions please visit Cressest’s website, alternatively email Cresset.


[1] Absorption, Distribution, Metabolism and Elimination