December 2017 newsletter

CEO end of year message

Dr Robert Scoffin, CEO, reviews 2017 and says, “It’s a real privilege to work with such scientifically dedicated people and to know that Cresset software and services make a real difference to your research and results.”


Software review 2017

Throughout the year we have published many more case studies and web clip tips and tricks. Users have published widely citing the use of Cresset software and our chapter, Lessons and Successes in the Use of Molecular Fields, has been published in Comprehensive Medicinal Chemistry III. The most recent news is that we’re delighted to announce Proximagen have added Flare to their medicinal chemists’ toolkit. See our newsletters for what else you may have missed.


Discovery Services review 2017

Cresset Discovery Services has worked on numerous projects for customers in 2017. Confidentiality prevents us talking in detail about the work we have undertaken, however, you can see examples of the specific services we offer and read case studies demonstrating how we can help you make the molecules that matter.


Student bursary for The Cresset User Group Meeting

Students have until January 12 to apply for a bursary to present at The Cresset User Group Meeting on June 21, 2018.


Upcoming events

  • March 18-22, 255th ACS National Meeting, New Orleans, LA, USA
  • April 2-6, Drug Discovery Chemistry, San Diego, CA, USA
  • April 11-12, UK QSAR and MGMS Structure-Activity Relationships, Cardiff, UK
  • June 21-22, The Cresset User Group Meeting, Cambridge, UK

See all events.

Proximagen enhances medicinal chemists’ toolkit with Flare for structure-based design

Cambridge, UK – 12 December 2017 – Cresset, innovative provider of software and contract research services for small molecule discovery and design, is pleased to announce that Proximagen, a drug discovery and development company, has licensed Flare.

“Flare will give our medicinal chemistry team rapid, hands-on access to structure-based design capabilities” says Dr Ed Savory, Head of Exploratory Research, Proximagen. “When combined with our use of Cresset’s Forge for SAR and design, and Spark for R-group exploration and scaffold hopping, our medicinal chemists have access to a wide range of easy to use modelling applications.”

“I’m delighted that Proximagen have chosen to enhance their toolkit by making Flare accessible to their medicinal chemists,” says Dr Tim Cheeseright, Director of Products, Cresset. “I’m confident that Flare will bring fresh insights into their protein-ligand analysis and design.”

CEO end of year message 2017

Dr Robert Scoffin

Dr Robert Scoffin, CEO, Cresset

As 2017 draws to a close I’d like to take the opportunity to say a huge thank you to all of our customers, partners and staff for your support, collaboration and hard work. It’s a real privilege to work with such scientifically dedicated people and to know that Cresset software and services make a real difference to your research and results.

This was clearly demonstrated in the many success stories and by the record-breaking attendance at The Cresset User Group Meeting 2017 in Cambridge, UK in June. We welcomed attendees from all over the world, reflecting our growth in many different geographical markets, including Australia, Japan,  China, India and Russia.

This year, it felt to me that Cresset truly came of age. We successfully applied our principles of ‘innovative science delivered through intuitive software’ to launching Flare, a completely new product for structure-based design. We’re delighted with the positive feedback from our first Flare customers and are already working to deliver additional features in 2018.

Alongside Flare, our existing software is being continually developed and updated in response to customer requirements and scientific developments. In order to ensure that we continue to meet your workflow and scientific needs, we have welcomed two new members of staff this year. Dr Sylvie Sciammetta has joined our North American team as an applications scientist, and Dr Matthias Bauer has joined the Cambridge R&D team as a scientific developer.

Over this past year, Cresset Discovery Services has worked on customer projects with a diverse range of challenges and targets. We’ve had a number of particularly successful projects with academic spin-offs and early phase companies where we’ve worked to accelerate progress on developing their discovery platforms. Many of these projects make for particularly exciting science and we hope to be able to share more of our successes with you in future case studies and at our 2018 UGM.

We greatly value and appreciate all of your requests and feedback as we continue to work to advance the quality of our software, services and support. We look forward to working with you in 2018 to develop an even more exciting future for Cresset customers and the computational chemistry community.

November 2017 newsletter

Tversky similarity in field-based virtual screening

Tim Cheeseright, Director of Products, describes how Tversky similarity is used to perform substructure and superstructure type searches using Blaze.


Computational approaches to ion channel drug discovery

Martin Slater, Director of Consulting Services, makes a case for information based strategies and ligand centric techniques which pit the efficiency of rationality against blind trial and error.


Web clip tips and tricks


New Spark reagent databases

This month a small change is being made to the Spark reagent databases in that we now only include reagents that are in eMolecules’ Tiers 1, 2, and 3. These correspond to the most accessible reagents and should be a good source of inspiration for R-group design experiments in Spark.


Keyboard shortcut guides


The Cresset User Group Meeting • June 21-22, 2018

We are delighted to announce that the keynote lecture at The Cresset User Group Meeting in 2018 will be delivered by Dr Steve Djuric, Vice President Discovery, AbbVie Inc.

Bursary for students

Students have until January 12, 2018 to apply for a bursary to attend and present at the meeting.

October 2017 newsletter

Forge V10.5 released

With over 30 enhancements, V10.5 of Forge introduces new science, the new Conformation Explorer, and a large number of GUI and usability improvements.


Torch V10.5 released

The improved design workflow in V10.5 of Torch enables live updating of physicochemical properties and predicted activities while you design.


Web clip tips and tricks


Student bursary

Students are invited to apply for a bursary to attend and present at The Cresset User Group Meeting on June 21st – 22nd, 2018 in Cambridge, UK.


Cresset awarded French R&D tax credit accreditation

Up to 30% tax relief for French companies outsourcing projects to Cresset Discovery Services.

Up to 30% tax relief for French companies outsourcing projects to Cresset Discovery Services

Up to 30% tax relief for French companies outsourcing projects to Cresset Discovery Services

Cambridge, UK – 17th October 2017 – Cresset, innovative provider of software and contract research services for small molecule discovery and design, has been awarded French R&D tax credit (Credit d’Impot Recherche (CIR)) accreditation by the French Minister for Higher Education, Research and Innovation (MESRI).

Recognition of Cresset as an official Research Organization by the Ministry of Education and Research allows eligible organizations to claim up to 30% tax relief on projects outsourced to Cresset Discovery Services.

“This accreditation emphasizes Cresset’s commitment to helping companies make the molecules that matter, at the best possible price,” says Dr David Bardsley, Commercial Director at Cresset.

Find out how to get support for your R&D and innovation.

Jusqu’à 30 % d’allègement fiscal pour les entreprises françaises qui externalisent leurs projets auprès de Cresset Discovery Services

Cambridge, Royaume-Uni – le 17 octobre 2017 – Cresset, fournisseur innovant de logiciels et de services de recherche contractuelle pour la découverte et la conception de petites molécules, s’est vu décerner l’accréditation Crédit d’Impôt Recherche (CIR) par le Ministère français de l’Enseignement supérieur, de la recherche et de l’innovation (MESRI).

La reconnaissance de Cresset en tant qu’organisme de recherche officiel par le Ministère de l’Enseignement et de la recherche permet aux organisations remplissant les conditions requises de demander jusqu’à 30 % d’allègement fiscal sur les projets externalisés auprès de Cresset Discovery Services.

« Cette accréditation témoigne de la détermination de Cresset à aider les entreprises à fabriquer les molécules qui importent, au meilleur prix possible, » déclare le Dr David Bardsley, Directeur commercial chez Cresset.

Découvrez comment vous pouvez obtenir de l’aide pour vos projets de R&D et d’innovation.

September 2017 newsletter

Blaze V10.3 released for even better virtual screening

The latest version of Blaze™, our virtual screening platform is now available. V10.3 introduces pharmacophore constraints to enable you to find the best possible new hits and leads. Alongside pharmacophore constraints, we’ve added additional similarity metrics and updated the user interface.


Sneak peek at Forge V10.5

New versions (V10.5) of Forge™ and Torch™ are due out next month. This release offers new science and functionality and plenty of improvements that significantly enhance both applications. Here we offer a sneak peek at some of the new functionality in Forge.


Flare enhances the Cresset Discovery Services toolbox

What does Flare™, our new structure-based design application, offer Cresset Discovery Services that it didn’t have before?


Recent citations

  • 3D-QSAR studies on Maslinic acid analogs for Anticancer activity against Breast Cancer cell line MCF-7, Nature Scientific Reports
  • Development and evaluation of 4-(pyrrolidin-3-yl)benzonitrile derivatives as inhibitors of lysine specific demethylase 1, Bioorganic & Medicinal Chemistry Letters
  • Development of (4-Cyanophenyl)glycine Derivatives as Reversible Inhibitors of Lysine Specific Demethylase 1, Journal of Medicinal Chemistry
  • Thiazolidine derivatives as potent and selective inhibitors of the PIM kinase family, Bioorganic & Medicinal Chemistry Letters

Read these and more citations.


Back to school offer

Up to 25% off academic research licenses on all orders received by October 31, 2017.


Commercial Director to run 32nd half marathon

On October 1, 2017, David Bardsley, our Commercial Director will run his 32nd half marathon in Cardiff, UK. We’re delighted to sponsor David in raising funds for cancer research at Cardiff University.

August 2017 newsletter

Comparing ligand and protein electrostatics of Btk inhibitors

In this case study, protein interaction potentials implemented in Flare, Cresset’s structure-based design software, were used to calculate a detailed map of the electrostatic character of the protein active site of Bruton’s tyrosine kinase (Btk), and compared to ligand fields to get a detailed understanding of ligand binding and SAR.


Flare web clip tips and tricks

  • Visualizing protein-ligand interactions
  • Docking ligands with Lead Finder
  • Protein alignment and superposition

See these and more tips and tricks.


Empowerment of rare disease patients in modern healthcare delivery

Patients with rare conditions are using their collective power to get access to better medicines. David Cavalla describes how patient communities are campaigning on social media, forming charities and even starting their own drug companies.


Meet us in September

  • 6th, Cambridge Cheminformatics Network Meeting, Cambridge, UK
  • 10th – 13th, RSC/SCI Medicinal Chemistry Symposium, Cambridge, UK – find us on Stand E
  • 11th, BAGIM Panel on Cloud Computing for Molecular Modeling, Boston, MA, USA
  • 19th, Pharma ChemOutsourcing, Long Branch, NJ, USA
  • 29th, UK QSAR Autumn Meeting, Manchester, UK

See all events.

July 2017 newsletter

Flare release announcement

Flare™ is released and ready for you to evaluate. Flare brings you new insights for structure-based design in a modern, easy to use interface that provides a framework for future growth. Combining the best of Cresset research with cutting edge methods from academia and selected commercial partners, Flare gives you a deeper understanding of protein-ligand complexes that will inform and improve new molecule design.


See Flare in action

This video gives an introduction to analyzing proteins and informing new molecule design with Flare.


Comprehensive Medicinal Chemistry III

In Lessons and Successes in the Use of Molecular Fields, Paolo Tosco and Mark Mackey have reviewed over thirty years of work on molecular interaction fields. Read how a field-centric perspective on molecules has enabled a range of everyday in silico applications, from bioisosteric replacement and molecular similarity assessment to virtual screening.


In silico methods to streamline optimization

In silico methods streamline the optimization process by giving you more understanding of your target and your hits, and by making it easier to manage your data. Martin Slater describes how Cresset Discovery Services can help streamline your optimization.


Presentations from The Cresset User Group Meeting

Thank you to the speakers, and delegates from around the globe, who contributed to the success of the meeting. Download the presentations we have permission to publish.

Save the date for 2018

The Cresset User Group Meeting: June 21 – 22, 2018.

June 2017 newsletter

Flare release imminent: New insights for structure-based design

With the release of Flare imminent, Tim Cheeseright acknowledges the dedicated alpha and beta testers who have contributed to this exciting new application for structure-based design.


Molecular design towards Protein-Protein Interaction inhibitors

Martin Slater explores a powerful combination of cutting edge ligand and structure-based modeling using Flare and Blaze to see what could usefully be done with PPIs.


Using computational methods to elucidate protein-ligand interactions

Developing a robust binding hypothesis can lead to the discovery of new actives, broaden your optimization options, or help secure a back-up series. Cresset Discovery Services routinely uses homology modeling to move projects on to the next step.


Latest Spark reagent databases

The latest version of the Spark reagent databases is available now. Updated information on reagent availability from over 150 trusted suppliers can be downloaded using the Spark Database Updater. Contact us for other ways to keep up-to-date with Spark reagents.


Cresset applications licensed by Shiv Nadar University, India

Cresset supports teaching of computational chemistry though flexible software licenses and educational discounts. This month Shiv Nadar University, India, have licensed Forge and Spark to educate the computational chemists of the future.


We’re hiring!