Spring 2014 Newsletter


Welcome to our Spring 2014 newsletter – a special edition as we have just celebrated our 10th birthday!   To mark the occasion we invited our social media followers to enter a prize draw to win a Kindle Fire HD.  Read on below to hear about our winner.

In this edition we also feature an article on the changing face of drug discovery over the past decade (indeed – it may be even more different in the coming days if the news reports are accurate!), we share details of our new interim staffing service which is already proving popular, and we introduce a new structural biology/crystallographic service from experienced UK-based experts who would like to pilot this new service offering.

Through our collaboration with Cresset we have developed some field-based pharmacophore models against PPI targets of interest.  These can be used to identify compounds to screen against these targets, or, of course, we can build custom models for other targets of interest to clients.

Our directory of medicinal chemistry consultants continues to grow.  If you are a medicinal chemistry consultant and would like to be included in this section of our website, do get in touch.

Finally, we’ve listed some upcoming meetings and job openings which may be of interest to our readers.

Do check out our website and social media channels (LinkedIn, Facebook & Twitter) for more updates from CompChem Solutions.


10th Birthday Prize Draw

To celebrate our 10th birthday we invited our contacts to enter a prize draw to win a Kindle Fire HD, simply by following/liking any of our social media pages (LinkedIn/Facebook/Twitter).  We had a good response with around 80 entries in the draw.  Professor Bobby Glen of the Unilever Centre, Cambridge, kindly agreed to select the winner from the hat, and the lucky winner is Inaki Morao of Evotec, Oxford.  Thanks to everyone for entering the draw.  We look forward to using these new portals to interact more frequently with our contacts.




Interim Staffing Solutions

CompChem Solutions is pleased to be able to offer interim staffing solutions to research organisations who have a temporary shortfall in their computational resource.  For example, you may be in the process of recruiting new molecular modellers, or have computational chemists absent on maternity leave.  CompChem Solutions can provide on site or remote staffing solutions to plug these gaps.  We’ve already had good uptake of this service and look forward to working with more clients in this way in the future.  Contact us for more details.


CompChem Solutions: Adapting to a decade of radical change in Drug Discovery

CompChem Solutions started trading on 14th April 2004.  In the ten years we’ve been operating, drug discovery has seen many changes – some in terms of technology, many in terms of how and where research is conducted.  To mark such a significant anniversary we reflect on the key increments of change and on the impact these changes have had on discovery research.

In 2004, the discovery world was quite a different place.  The pharma giants left few crumbs for the newly emerging CROs to scavenge.   Within the industry, the “job for life” concept was still a feasible option for many, and others could take their pick from the multiple job opportunities on offer.  Universities largely stuck to their traditional remit, teaching students and conducting complex, often pure research in chemistry and modelling methods.  But gradually, the winds of change began to sweep through the labs and libraries of the industrial monoliths.  The tipping point came in 2008, as several keynote reports from leading management consultancy studies (refs) pointed to flaws in the big pharma/big research budget business model, noting the increased costs of R&D, the threat from emerging markets, the increasingly stringent regulatory environment and the impending patent cliffs facing most of the big players in the market.  Change was in the air, and it wasn’t long before the collateral fallout from those changes became all too apparent.   Big pharma downsized their research operations, with some centres closing altogether.  A brave new business model was implemented, where pharma retained only the staff necessary to oversee increased outsourcing of research to third parties.

In time the concept of “open innovation” evolved, whereby exploration of novel druggable space could be conducted through collaboration, sharing the obvious risks involved in working with unexplored biochemical targets.

Today, we see big pharma outsourcing to CROs, “virtual companies” outsourcing the entire drug discovery process to multiple CROs and drug discovery research being conducted in many academic and translational research organisations.   The balance in discovery has shifted and the landscape is often influenced by the generosity of the various grant awarding bodies.   As scientists, we’ve had to adapt to these changes, and as a provider of services, CompChem Solutions has been at the front line of the action.  We’ve authored and assisted successful grant applications and have developed a client base which covers academic institutes, translational research organisations, virtual companies, CROs and even big pharma.  But it’s not been easy.  The client-based has shrunk, the competition in provision of computational services has increased, and mergers, acquisitions and the old “restructuring” of research organisations has directly touched CompChem Solutions over the years.

In terms of the technological changes which have occurred, we’ve embraced new approaches as they have been developed and validated.  Molecular field-based modelling has become a key approach to complement the more traditional protein and ligand-structure based approaches, and CompChem Solutions has partnered with Cresset to be able to offer this approach to clients as part of as broad-ranging portfolio of accessible software.  We’ve also linked up with Optibrium to widen our tools in the predictive ADMET area, and can offer pipelining approaches through the Knime environment.

So where next?  It seems likely the outsourcing model is here to stay but along with everyone else, we’ll have to wait and watch with interest to see how things develop in the coming years, and be ready to continue to adapt and to embrace whatever changes lie ahead.  With the current uncertainty about the potential Pfizer/AZ merger, it seems continual change is almost the only certainty we can expect.


Field-Based PPI Pharmacophores     Cresset

We have developed field-based pharmacophore models using the Cresset application tools for several protein-protein interaction targets, which can be readily applied for use to prioritise compounds to purchase or synthesise against these targets.  The targets explored so far include:

  • Calcineurin-NFAT
  • RNA Polymerase-s70
  • ElF4E-elF4G

Should these – or any other field-based pharmacophores – be useful to your research, contact us to discuss access to the models and/or model building against other targets.


Structural Biology Services

CompChem Solutions has formed a partnership with a small but highly experienced UK-based structural biology group who wish to offer their services on a flexible basis.

The group has extensive academic and industrial experience and has worked with a broad range of pharmaceutically relevant target classes including kinases, GTPases, phosphodiesterases, oxidoreductases and proteases. They have expertise in all aspects of X-ray crystallography including structure determination of proteins of known structure and novel proteins, and iterative protein-small molecule complex structure solution.

The services offered include:

  • Crystallisation and structure determination of known and novel proteins
  • Protein-small molecule complex structure determination
  • High resolution X-ray structure determination at a synchrotron light source
  • Construct design
  • Advice on structural biology for all classes of small molecule druggable targets
  • Evaluation of target tractability for crystallography
  • High-throughput structure determination to support medicinal chemistry programs
  • Detailed structure interpretation and analysis

For more information on access to their services, contact CompChem Solutions.


Upcoming Meetings

RSC/MGMS Molecular Simulations & Visualisations, 7-9 May, Nottingham, http://rsc.li/fd169

CECAM Workshop on Entropy in Biomolecular Systems, Max F. Perutz Laboratories, Vienna, May 14-17 2014, http://www.cecam.org/workshop-0-1014.html

SCI Kinase 2014: Past Present & Beyond, Babraham (Cambridge UK), 10-20th May 2014

Cambridge Chemoinformatics Network Meeting, 28th May, Unilever Centre, University of Cambridge, http://www.c-inf.net/

CCG Workshop, Designing Inhibitors with MOE Structure-Based Drug Design Tools, 17th June 2014, Cambridge (UK)

CCG Workshop, Scaffold Replacement and Fragment-Based Drug Design, 17th June 2014, Cambridge (UK)

Cresset’s User Meeting, Field-Based Chemistry Europe, June 19th-20th 2014 , Madingley Hall, Cambridge (UK)

10th International Conference on Chemical Structures, 1-5 June 2014, Noordwijkerhout, The Netherlands, http://www.int-conf-chem-structures.org/

20th EuroQSAR Symposium, St Petersburgh, Russia, 31st Aug -4th Sept, www.euroqsar2014.org

EuroMedChem EFMC-ISMC 2104, 23rd International Symposium on Medicinal Chemistry, 7-11th Sept 2014, Lisbon, Portugal

CCG Workshop, Analysing and Rationalising Protein-Protein Interactions, 17th Sept 2014, Cambridge (UK)

Fragment-Based Lead Discovery Conference (FBLD 2014), 21-24th Sept 2014, Basel, Switzerland

The above list is not exhaustive, but constitutes a set of meetings which may be of interest to computational chemists & chemoinformaticians.  If you have an upcoming meeting you’d like us to include in our next newsletter (summer 2014) please contact us.



Applications Scientist, CCG, Cambridge (UK) , http://www.chemcomp.com/AboutCCG-Careers_Application_Scientist_SS14.htm

Postdoctoral Fellow, EMBL-EBI, Hinxton (Cambridge UK), http://ig14.i-grasp.com/fe/tpl_embl01.asp?newms=jj&id=52567&aid=15470

The above list is not exhaustive, but constitutes a set of meetings which may be of interest to computational chemists & chemoinformaticians.  If you have an upcoming meeting you’d like us to include in our next newsletter (summer 2014) please contact us.








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