April 2017 newsletter

Last chance for early access to Flare, new structure-based design application

Contact your account manager to join the final round of Flare testing and gain early access to this cutting edge structure-based design method with intuitive GUI.

The Cresset User Group Meeting

June 29th, Scientific program

  • Official launch of Flare, our new structure-based design application
  • Update on science and ligand-based design applications
  • Invited speakers from 4 continents share their use of Cresset applications on topics including fragment screening, library design, protein-ligand binding, virtual screening and fragrance molecule design.

June 30th, Hands-on software workshops

Due to demand which meant some workshops were fully booked, we have now created additional spaces. If the workshop you were interested in was fully booked then check back to see if space is now available.

Hit to lead

A long-standing customer had a hit series with good activity but poor properties. See how Cresset Discovery Services worked closely with the customer to formulate a plan of action to optimize the compound properties while maintaining potency.

Recent citations

See the following new citations:

  • Discovery of Compounds that Positively Modulate the High Affinity Choline Transporter
  • Chemical composition and phagocyte immunomodulatory activity of Ferula iliensis essential oils
  • Structure-Based Library Design and Fragment Screening for the Identification of Reversible Complement Factor D Protease Inhibitors
  • Field Based 3D-QSAR Model of KATP Channel Activation by 4, 6 Di-substituted Benzopyran Derivatives

Presentations from ACS

Download our presentation and posters from the 253rd ACS National Meeting. Also available are the presentation and poster by the University of Bristol which feature Flare, our new structure-based design application.

March 2017 newsletter

Flare sneak peek

Take a sneak peek at Flare, our new structure-based design application. See how the innovative features and new science combine to give you new insights into structure-based design.

Blaze used in discovery of allosteric modulators of the high affinity choline transporter

Scientists from Pfizer, Neusentis, Nanion, and Kissei have identified 9 new active small molecules that modulate the pathway of interest. 5 of these were identified from the Pfizer corporate compound library using a set of 887 compounds chosen using Cresset’s Blaze virtual screening software.

Cresset signs strategic alliance agreement to speed up drug design

Our collaboration with the school of Pharmaceutical Sciences, Sun Yat-Sen University, and iPrecision Medicine Technology Inc., brings together expertise and innovation in development technologies for computational molecule design.

Spark reagent databases

Get the very best availability information on which reagents to order. Download the March release of the Spark reagent databases using the Spark Database update widget (instructions on the installing Spark databases page), or contact us if you would like to use a command line utility (such as wget).

Tips and tricks

  • Setting up a FieldTemplater experiment
  • Merging structure and activity files
  • Rigid-body ligand alignment
  • See all tips and tricks.

Meet us in April

  • April 1st: COMP Saturday Social with CINF, CA, USA co-sponsored by Cresset
  • April 2nd – 6th: ACS, San Francisco, CA, USA. Cresset applications will feature in the following oral/poster presentations:
    • Improving new molecule design using electrostatics
    • Putting electrostatics and water at the center of structure-based drug design
    • Combining protein interaction potentials with water analysis in structure-based design
    • Understanding protein-ligand binding at the molecular level: Using swap-based methods to visualise binding free energy components
    • Visualising the molecular drivers behind drug resistance
  • April 24th – 27th: Drug Discovery Chemistry, San Diego, CA, USA
    • Meet David Bardsley at booth 404 for a preview of Flare, our new structure-based design application

Have you registered for The Cresset User Group Meeting?

June 29th, Scientific program

Join us to hear speakers from 4 continents share their use of Cresset applications on topics including fragment library design, protein-ligand binding, virtual screening and fragrance molecule design. We will showcase Flare, our exciting new structure-based design application, give an update on our ligand-based tools and a peek into the heart of new Cresset science.

June 30th, Hands-on software workshops

  • Introduction to Flare for computational, medicinal and synthetic chemists
  • SAR with Forge
  • Spark: Introduction and advanced
  • Virtual screening with Cresset
  • 3D-QSAR
  • Torch

Find out more and register.

Cresset signs strategic alliance agreement to speed up drug design

Cambridge, UK – 28 March 2017 – Cresset, innovative provider of software and contract research services for small molecule discovery and design, signs three-way strategic agreement to speed up drug design.

Dr David Bardsley, Commercial Director, Cresset visited the School of Pharmaceutical Sciences, Sun Yat-Sen University, Guangzhou, China to sign a strategic cooperation agreement for drug design technology, developed within the Research Centre for Drug Discovery (RCDD). This visit was in response to an invitation from Professor Jun Xu, RCDD, and was hosted by Mr Wenhao Hu, Dean of the School, and Huichang Bi, Vice Dean of the School for International Development.

A further agreement was signed between Dr Bardsley and Mr DeKang Zhang, Chairman, iPrecison Medicine Technology Inc., whereby Cresset will promote iPrecision software and technology globally. This agreement follows the transfer of 10 drug design software patents from RCDD to iPrecision last year.

“This British-Chinese three-way agreement brings together expertise and innovation in development of technologies for computational molecule design”, says Dr Bardsley, Cresset. “I look forward to working with each organization to establish global distribution channels.”

Back row, left to right: Huichang Bi, Professor Jun Xu, DeKang Zhang, Zhishu Huang

Front row: left to right: Mr Wenhao Hu, Dr David Bardsley

Left to right: Huichang Bi, Dr David Bardsley, Mr Wenhao Hu, DeKang Zhang, Professor Jun Xu, Zhishu Huang


January 2017 newsletter

New visual identity for Cresset

Today we unveil our new visual identity. This reflects a new structure for our growing business and the different markets we serve: Cresset software, Cresset Discovery Services and Re-Pharm.

Call for beta testers for Flare, our new structure-based design application

Flare provides new insights for structure-based design by integrating cutting edge approaches from Cresset with significant open source and commercial methods. Flare will be available for beta testing in early February.

Case studies from Cresset Discovery Services

Outsourced computational chemistry projects come with an incredibly varied range of scope and focus. These case studies give an idea of the breadth and flexibility of our customer projects.

Registration open for Cresset User Group Meeting, 29-30 June

Scientific program features an excellent line-up of speakers from 4 continents – each of who we are delighted will present in person. Hands-on software workshops exploring Cresset applications for computational, medicinal and synthetic chemists.
Find out more and register.

Cresset corporate rebrand reflects new structure for growing company

Cambridge, UK – 25 January 2017 – Cresset, innovative provider of software and contract research services for small molecule discovery and design, is pleased to announce a corporate rebrand, reflecting a new structure for this growing business.

“Cresset has grown dramatically since I joined as CEO in 2010, with a tripling of annual income over this period” says Dr Robert Scoffin, CEO of Cresset. “This new visual identity formalizes our structure into three divisions, reflecting the markets we serve and creating the conditions for even greater future growth.”

Cresset software: innovative science • intuitive software

The world’s leading research organizations use Cresset software on a daily basis to solve challenges in small molecule discovery, design and optimization.

“Our innovative science is delivered in a range of intuitive software for computational and medicinal chemists,” says Dr Tim Cheeseright, Director of Products. “Our passion for the continual development of the Cresset science and technology is reflected in the loyalty of our customers and strong business growth. Our software delivers results that our customers rely on.”

Cresset Discovery Services: make the molecules that matter

Cresset Discovery Services manages and delivers fully integrated outsourced computational chemistry programs from early to late stage discovery. In the last decade they have delivered hundreds of projects to customers ranging from small biotechs to pharmaceutical giants.

“We help chemists to understand as much as possible about the systems they are working on,” explains Dr David Bardsley, Commercial Director. “This enables our customers to save time and money by directing their scientific resources in the direction most likely to succeed and towards the molecules that matter.”

Re-Pharm: smarter drug re-profiling

Re-Pharm combines expert scientific insight with proven computational technology to identify and progress existing compounds that are suitable candidates for re-profiling against new disease indications.

“Re-Pharm demonstrates the power of Cresset software for rapidly identifying compounds, such as RP0217, that are likely to be active against disease targets.” says Dr Robert Scoffin, CEO of Re-Pharm and Cresset. “We have been granted patents on and are currently licensing  RP0217 for respiratory and ophthalmic indications.”


November & December 2016 newsletter

CEO end of year message

Rob Scoffin reviews 2016 which has been an exciting year of developments for Cresset.

Docking Factor-Xa ligands with Lead Finder

In this case study, two different Lead Finder docking modes (standard and extra precision) were used in docking studies on a small number of Factor-Xa (FXa) protein-ligand complexes originally used in the CSAR 2014 benchmark exercise.

Spark reagent databases

The November release of the Spark reagent databases derived from eMolecules is now available.

Elucidating binding mode and molecular interaction of new class of anti-fungal drugs

Dr Martin Slater, Director of Cresset Discovery Services, describes how modeling work was critical to predicting the binding mode of the inhibitor and important interacting amino acid residues.

Pave the way for more repurposed drugs

David Cavalla, Numedicus, argues that linking prescriptions to medical conditions would make it easier for companies to re-coup costs and open the way to market for repurposed compounds for rare diseases.

The Cresset User Group Meeting – June 29-30, 2017 – Cambridge, UK

  • June 29: Scientific program featuring invited speakers from 4 continents. Cresset in-house experts will present the latest software developments, including a showcase of our new structure-based design tool.
  • June 30: Hands-on software workshops.

CEO end of year message 2016


2016 has been a year of exciting developments for Cresset. We have been working hard on developing an outstanding new software tool for discovery, we have expanded our services offering and we have broadened our global network of customers and collaborators.

A new workbench for structure-based design

I am delighted to announce that our new workbench for structure-based design, will be released in 2017. The application offers outstanding 3D electrostatic and shape analysis of protein binding sites and is underpinned by the trusted and well validated XED force field.

It will be a significant addition to our range of software for discovery chemistry, and I am looking forward to seeing it in your hands and making a real difference to your projects.

Making the molecules that matter

In 2016 we are proud to say that Cresset Discovery Services has helped chemists to do less chemistry!

Our projects with multi-national corporations, small biotechs, academic and non-for profit groups and many more show time and again that the Cresset approach saves time and money by helping chemists to focus on the molecules that matter. There are three key elements to this:

  • Using modeling to maximize your knowledge of the protein-ligand system
  • Using virtual screening to rapidly assess chemical space to choose the subset that matters
  • Integrating this knowledge into the whole project, by working alongside project decision makers and medicinal chemists.

A second patent for Re-Pharm

In March, Re-Pharm was awarded its second patent for the anti-inflammatory, steroid-sparing properties we discovered in the re-purposed compound RP0217.

We already held a patent on its use for the treatment or prevention of respiratory and gastrointestinal inflammatory disorders. This second patent covered the use of RP0217 with and without co-formulated or co-administered steroids in topical ophthalmic indications. We look forward to the granting of similar US patents in 2017.

Welcome to the family

Over the year we have welcomed Mary Megan and Ken Stott to the development team, as well as Jay Lakhan to the sales team. Level 5 have been appointed as our distributors in Japan. We have also formed a new partnership with BioMolTech, the producers of the Lead Finder docking engine.

User Group Meeting in Cambridge, UK

In June 2017 I look forward to welcoming you to our global User Group Meeting in Cambridge, UK to share knowledge, ideas and successes.

Cresset was founded on the unique work of Dr Andy Vinter on the XED force field in the mid-1990s. At the 2017 UGM we will celebrate our 15th anniversary of trading as Cresset. Whether you are new to Cresset, or whether you have been with us from the beginning, I hope to see you there.


Thank you for your custom and support in 2016. We wish you a very happy and successful 2017.








Dr Robert Scoffin
CEO, Cresset

October 2016 newsletter


Progress in structure-based design at Cresset

We have made great strides towards our new product in the last six months. Find out more about our progress and what is left to do ahead of our planned beta release in early 2017.


What’s great about Lead Finder?

Mark Mackey, Cresset CSO, explains why we chose Lead Finder as our preferred docking engine for structure-based design and to expand our virtual screening capabilities.

End of year offer: Ligand-protein docking – 3 months free

Send us your purchase order for an annual license for Lead Finder by 31st December 2016 and we will issue a 15 month license, which means you get 3 months free. Try a free evaluation.

New updated Spark reagent databases now released monthly

From October 2016, Spark users will benefit from monthly releases of updated eMolecules derived reagent databases. The rolling updates are intended to provide the very best availability information on the reagents that you wish to employ.

Cresset Discovery Services: Business case studies

Recent news and citations

The Cresset User Group Meeting

June 29-30, 2017 • Cambridge, UK

Save the date in your diary to hear speakers from the following industry leading orgnaizations, with more still to be confirmed:

  • AbbVie, US
  • Bayer Pharma, Germany
  • Cancer Therapeutics CRC, Australia
  • Eli Lilly Open Innovation Drug Discovery, US
  • Evotec, UK
  • Redx Oncology, UK

September 2016 newsletter


What’s in the Cresset Discovery Services virtual screening toolbox?

By combining the strengths of Blaze for ligand-based work with Lead Finder for docking, CDS now has the most comprehensive virtual screening capabilities available anywhere in the industry.

Inspiration through examples: A round-up of our case studies

See a selection of case studies that represent our larger body of work with selections taken from recent, most popular and historical studies.

Academic licensing

We actively support academic research through flexible licensing terms. Licenses have been created specifically to facilitate internal academic research within a university.

Recent presentations

See the presentations from our Symposia on Innovative Software for the Discovery and Design of Novel Compounds, Bangalore and Pune, India.

The Cresset User Group Meeting: June 29-30, 2017

Our 2017 User Group Meeting will take place in Cambridge, UK on June 29-30, 2017. Note this date in your diary – further details will be announced soon. In addition to the scientific meeting, we will celebrate 15 years since Andy Vinter founded Cresset.


The following publications have recently cited Cresset technology. View these and other citations.

  • The molecular shape and the field similarities as criteria to interpret SAR studies for fragment-based design of platinum(IV) anticancer agents. Correlation of physicochemical properties with cytotoxicity, Journal of Molecular Graphics and Modelling
  • Multi-layer graphene oxide alone and in a composite with nanosilica: preparation and interactions with polar and nonpolar adsorbates, Applied Surface Science

August 2016 newsletter

The synergistic relationship between Forge and Spark

Figure7Rae Lawrence presents an exercise in in silicio medicinal chemistry. In this case study she combines Forge’s Activity Atlas models with Spark’s ability to suggest novel, synthetically accessible modifications for your lead structure to explore possible moves from a range of CDK2 inhibitors.

Understanding torsions in Spark 10.4

Thioether linkersSpark is the most advanced and complex bioisostere finding tool available today. Mark Mackey explains how adding the Torsion Library to Spark makes the results even more robust and useful, allowing you to see at a glance what the known experimental conformational preferences of small molecules say about the conformer quality in your Spark results.

GUI tips and tricks

See more tips and tricks.

What rings do medicinal chemists use, and why?

In the poster, What rings do medicinal chemists use, and why?, presented at ACS Philadelphia last week, Mark Mackey explains how a full data set is an invaluable aid to the medicinal chemist looking to understand the properties of their lead molecule and the opportunities for variation of its core.

A new breed of CRO

A new breed of CROCresset Discovery Services is a new breed of CRO. This is evident in two core principles that guide our work. Firstly, we believe that computational chemistry tools provide intelligent short cuts, enabling us to select the ‘20% of compounds that count’. Secondly, through our in silico expertise we create synergy with partners who are experts in their own field.

Upcoming events

  • September 19, Bangalore, India, Symposia on Innovative Software for the Discovery and Design of Novel Compounds
  • September 21, Pune, India, Symposia on Innovative Software for the Discovery and Design of Novel Compounds
  • 29 September, Webinar, Using Cresset’s electrostatics to inform 3D molecular design in Torch

See these events, and more.