Cresset

Software and services that provide unique insight into the activity, properties and interactions of #molecules, without the limitations of 2D structure.

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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.”

http://www.cresset-group.com/2017/03/cresset-signs-strategic-alliance-agreement-to-speed-up-drug-design/

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

Blaze helped scientists from Pfizer, Neusentis, Nanion Technologies, and Kissei Pharmaceutical Company identify nine active small molecules that modulate CHT.

http://www.cresset-group.com/2017/03/blaze-used-in-discovery-of-allosteric-modulators-of-the-high-affinity-choline-transporter/

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Boosting RDKit molecular simulations through OpenMM

Paolo Tosco describes how RDKit is used in Cresset software and presents preliminary work on boosting RDKit molecular simulations through OpenMM.

http://www.cresset-group.com/2017/02/boosting-rdkit-molecular-simulations-through-openmm/

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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.

http://www.cresset-group.com/2017/01/cresset-corporate-rebrand-reflects-new-structure-for-growing-company/

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Flavors, fragrances and force fields: Using pharma methods to sniff for substitutes

http://www.cresset-group.com/2016/06/flavors-fragrances-and-force-fields-using-pharma-methods-to-sniff-for-substitutes/

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April newsletter

Spark V10.4 released; New Spark databases; GUI tips and tricks; User Group Meetings; Recent news.

http://www.cresset-group.com/2016/04/april-2016-newsletter/

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April 2016 release of new Spark databases

The new release of Spark comes with new and updated fragment and reagent databases. These are designed to give you the widest sources of inspiration for your projects, whilst also enabling a close link between Spark’s suggestions and the chemistry that is available to you.

http://www.cresset-group.com/2016/04/april-2016-release-of-new-spark-databases/

[cresset-group]

Spark V10.4 released

A new version of Spark, our scaffold hopping and bioisostere replacement tool, is now released. V10.4 includes many new or improved features and gives access to new and updated chemical diversity.

The development of our applications is guided by our customers and this release is bursting with new features and science that you have asked for. A few of these are described below, however, I suggest that you use the software for yourself to discover the other features and see them in action.

http://www.cresset-group.com/2016/04/spark-v10-4-released/

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SAI Life Sciences Limited, India, licenses Cresset molecular design tools to advance customer projects

Cambridge, UK – 26th April 2016 – Cresset, an innovative provider of software and contract research services for small molecule discovery and design, is pleased to announce that SAI Life Sciences, a CDMO service provider with headquarters in Hyderabad India, has licensed several Cresset molecular design tools to advance their customer projects.

http://www.cresset-group.com/2016/04/sai-life-sciences-limited-india-licenses-cresset-molecular-design-tools-to-advance-customer-projects/

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Bridging resource gaps with Cresset Discovery Services

http://www.cresset-group.com/2016/04/bridge-resource-gaps-with-cresset-discovery-services/

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Cresset March newsletter 2016

Managing the procurement process to deliver plated compounds

Martin Slater, Director of Cresset Discovery Services, presents a case study on a project where a customer was looking for new chemistry for assays they had booked with a biology CRO.

Presentations and posters from recent events

A picture tells a thousand words: Summarizing SAR for medicinal chemists

Generating accessible, novel R-groups in hit-to-lead optimization

Activity Atlas: A highly efficient method to extract key insights from SAR

Comparing protein electrostatics to ligand SAR: Double the fun?

Creative market solutions from customer requests: Simple ideas can lead to big products

User Group Meeting: North America | 1 June, Cambridge, MA, USA

Delegates will hear how Boehringer Ingelheim, Broad Institute and Eli Lilly use Cresset tools and also receive an update from Cresset about new science and upcoming product development.

Over lunch delegates will have an opportunity to learn how to extract even more value from Forge and Spark, plus be introduced to additional tools.

REGISTER FOR NORTH AMERICAN MEETING

User Group Meeting: Europe | 16-17 June, Cambridge, UK

16th June: The scientific programme features presentations from Boehringer Ingelheim, Eli Lilly, Novartis, GlaxoSmithKline, Monsanto, Takeda and University of Hertfordshire. Delegates will hear how these companies use Cresset tools and also receive an update from Cresset about new science and upcoming product development.

17th June: Whether looking for an introduction to Cresset tools or wanting to become a power user, we have an array of workshops for you to choose from. Spaces for the workshops are limited so book early to secure your place.

REGISTER FOR EUROPEAN MEETING

Recent news

Dr Robert Scoffin, CEO of Cressest, awarded Fellowship of Royal Society of Chemistry

Re-Pharm compound with ‘steroid-sparing properties’ granted second patent for ophthalmic indications

COSMOlogic announces outstanding results in the Drug Design Data Resource SAMPL challenge, demonstrating the reliability of COSMOtherm predictions for drug de-solvation

http://www.cresset-group.com/2016/03/march-newsletter-2016/

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Re-Pharm compound with ‘steroid-sparing properties’ granted second patent for ophthalmic indications

http://www.re-pharm.com/wp-content/uploads/2016/03/Re-Pharm-compound-with-steroid-sparing-properties-granted-second-patent-for-ophthalmic-indications.pdf

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View the posters presented this week at ACS National Meeting and Ion Channels Conference

- Activity Atlas, A highly efficient method to extract key insights from SAR - Generating accessible, novel R-groups in hit-to-lead and lead optimization - A picture tells a thousand words: Summarizing SAR for medicinal chemists

http://www.cresset-group.com/posters/

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February newsletter 2016

Computational chemistry and discovery services news from Cresset including: outsourcing, pre-clinical discovery, lead optimization, BioBlocks, North American User Group Meeting, European User Group Meeting.

http://www.cresset-group.com/2016/02/february-newsletter-2016/

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Pros and cons of alignment-independent descriptors

Many groups have tried to develop alignment-free 3D descriptors of molecules, and we are no exception. In this blog post, Mark Mackey, CSO at Cresset, details the difficulties inherent in this approach and why we still rely on alignment to compute our similarity values.

http://www.cresset-group.com/2016/02/pros-and-cons-of-alignment-independent-descriptors/

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Understanding SAR of circadian rhythm modulators

Anupriya Kumar, Assistant Professor, Nagoya University, summarizes the publication Development of Small-Molecule Cryptochrome Stabilizer Derivatives as Modulators of the Circadian Clock which cites how Cresset software was used to understand SAR of circadian rhythm modulators.

http://www.cresset-group.com/2016/02/understanding-sar-of-circadian-rhythm-modulators/

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Simple chemical changes are rarely simple

A fundamental problem of SAR interpretation is that what seems a relatively simple change in the structure is rarely a simple change from the protein’s point of view. This is something that was highlighted by The Curious Wavefunction as the fundamental philosophical dilemma of chemistry – it is nigh on impossible to make a single change to a molecule and understand the effects of that change. Read more...

http://www.cresset-group.com/2016/02/simple-chemical-changes-are-rarely-simple/