Flare™ V2 heralds next generation of structure-based design with Electrostatic Complementarity™ scoring and new Python® API

Cambridge, UK – 20 June 2018 – Cresset, innovative provider of software for molecular discovery, is pleased to announce the release of Flare V2. Introducing major enhancements to ligand design and activity prediction in a modern, extensible, scriptable interface, Flare V2 raises the bar in structure-based design.

Make rapid activity predictions using Electrostatic Complementarity™

“Our commitment to innovation sees the introduction of Electrostatic Complementarity (EC) to Flare. This ground-breaking new technique promises a radical change in new molecule design,” says Dr Mark Mackey, CSO at Cresset.

EC scores and maps provide rapid activity prediction with visual feedback on new molecule designs. Chemists will better understand ligand binding, structure-activity relationships and the ranking of new molecule designs. Based on Cresset’s polarizable XED force field, the EC calculation is fast and predictive.

New Python® API makes Flare massively extensible

“The new Python® API enables chemists to create their own workflows and automate common tasks making Flare easy to customize and extend,” says Dr Tim Cheeseright, Director of Products at Cresset.

The Python API gives full access to all of Flare’s capabilities, including the RDKit cheminformatics toolkit, plus Python modules for graphing, statistics, Jupyter® notebook integration and other features.

Major enhancements to workflow and usability

Flare V2 includes over 200 new and improved features covering usability, multi-parameter scoring, ensemble docking and more.

Computational, medicinal and synthetic chemists are encouraged to request a free evaluation of Flare.

Flare V2 makes advanced structure-based design techniques, such as Electrostatic Complementarity, multiparametric scoring and Python scripting, accessible through an intuitive GUI.

Cresset User Group Meeting 2018 to showcase new science, customer case studies and hands-on software workshops

Helping chemistry teams design the best molecules

Cambridge, UK – 15 May 2018 – Cresset, innovative provider of outstanding software for molecular discovery, is pleased to announce the scientific program for its User Group Meeting on 21st – 22nd June in Cambridge, UK.

“Leading chemists from industry and academia will present scientific case studies and insights into how computational chemistry has helped transform their research,” says Dr Robert Scoffin, Cresset CEO. “In addition, Cresset scientists will present our latest scientific developments and will showcase upcoming applications to help chemistry teams design the best molecules as efficiently as possible. Whether you are new to Cresset, have been with us from the beginning, or are just intrigued to find out more about the solutions we offer, we invite you to join us.”

Registration is open to computational, medicinal and synthetic chemists, and those wanting to design the best molecules efficiently.

June 21 • Scientific program

Cresset presentations:

  • Sneak Peek at Next Generation Collaborative 3D Design
  • Real Time 3D Design in 2D!
  • Customizing and Scripting in Flare 2.0: Introducing the New API
  • Predicting Activity Using the Electrostatic Complementarity TM of Protein-ligand Complexes
  • New Science and Improved Workflows in Cresset Ligand-based Applications

Invited presentations:

  • Keynote lecture: Acceleration of Drug Discovery Through the Judicious Application of Enabling Chemistry Technology, AbbVie, USA
  • Molecules in 5D: Experiences with Peptidic Macrocycles, Novartis, Switzerland
  • Indole Regulation of Cytoplasmic pH makes E. coli More Resilient to Antibiotic Stress, University of Cambridge, UK
  • Exploring the Potential of Indirect Inhibition of GTPase Driven Oncogenesis via ICMT Inhibition, Cancer Therapeutics CRC, Australia
  • Identifying Pharmaceutical Molecules with a Chemotyping Approach, Sun Yat-sen University China
  • Progress of Compound Library Design Using In-silico Approach for Collaborative Drug Discovery, Keio University, Japan
  • Pushing the Boundaries of Computational Binding Free Energy Prediction Methods, University of Edinburgh, UK

 June 22 • Hands-on software workshops

  • Introduction to Flare for computational, medicinal and synthetic chemists
  • Python in Flare
  • Advanced Spark
  • 3D-QSAR in Forge
  • Forge SAR
  • Library design with Cresset nodes in KNIME

END

 

Parkinson’s UK, Selcia, and Cresset collaborate to discover new drug candidates for Parkinson’s

London, Ongar and Cambridge, UK – 8 March 2018 – A new collaboration in the efforts to find a new drug candidate to combat Parkinson’s has been announced in the UK today.

The collaboration, formed by leading charity Parkinson’s UK, contract innovation and research organization, Selcia (part of Eurofins), and computational chemistry software and services provider, Cresset Discovery Services, is centred on creating novel molecules that could stop or slow the progression of the condition.

By modulating gene transcription, the collaboration aims to create molecules that increase the activity of a selection of genes which have the potential to both increase dopamine synthesis to ease symptoms, and boost the production of proteins which have neuroprotective effects. Parkinson’s UK is set to fund the £1.2million project, which will take place over 12 months.

This collaboration represents an expansion of Parkinson’s UK’s Virtual Biotech programme of work, which allows the charity to provide leadership and critical funding to early drug development in partnership with a range of other organisations that have the facilities and staff to carry out scientific work on a contract basis.

Dr Arthur Roach, Director of Research at Parkinson’s UK, said: “It’s fantastic to be working in partnership with these organisations, which have an exceptional range of skill and expertise in drug discovery. We’re also very excited to be working to identify a novel candidate that will not only be dopaminergic but also neuroprotective. Should initial studies go well, we could be looking at a new drug that has the potential to help millions of people with Parkinson’s across the world.”

Dr Vicky Steadman, Director of Discovery at Selcia, commented: “We are delighted that our proposal to Parkinson’s UK translated into the initiation of a collaboration that could lead to novel treatments for people with Parkinson’s. Selcia has an enviable track record in delivering pre-clinical candidates from lead optimization projects, and considerable expertise in designing drug candidates that cross the blood-brain barrier.”

Dr Martin Slater, Director, Cresset Discovery Services, said: “The combined strengths of the collaborating partners enables us to efficiently address the very difficult challenge of finding new medicines for this neurodegenerative condition. Cresset Discovery Services will provide unique cutting edge molecular modelling capability, our extensive AI capabilities and in silico expertise, to aid in the discovery of the most appropriate starting points for this program.”

ENDS

For further information, contact:

Parkinson’s UK: Kirsty Callingham, Senior Media and PR Officer, kcallingham@parkinsons.org.uk +442079 639311

Cresset: Sue Peffer, Marketing Manager, news@cresset-group.com, +44 1223 858890.

Selcia: Vicky Steadman, Director, Discovery Vicky.steadman@selcia.com 01277 367042.

About the partners

Parkinson’s UK

Parkinson’s UK is the UK’s leading charity supporting those with the condition. Its mission is to find a cure and improve life for everyone affected by Parkinson’s through cutting edge research, information, support and campaigning. For more information, visit www.parkinsons.org.uk

Selcia Ltd

Selcia Ltd is a UK-based provider of integrated drug discovery services with a worldwide client base. Founded in 2001, its workforce comprises industry experienced medicinal chemists, biologists and ADME scientists as well as 14C radiolabeling experts. Selcia announced its acquisition by Eurofins earlier this year.

Cresset Discovery Services

Cresset Discovery Services manages and delivers outsourced computational chemistry programs. Experienced scientists work alongside your chemists to solve problems, provide fresh ideas, remove roadblocks and add direction and insight. Cresset Discovery Services helps their customers reach their milestones faster and more cost effectively. For more information, please visit www.cresset-group.com/discovery-services

Eurofins

Eurofins – a global leader in bio-analysis believes it is the world leader in food, environment and pharmaceutical products testing and that it is also one of the global independent market leaders in certain testing and laboratory services for agroscience, genomics and discovery pharmacology and for supporting clinical studies. In addition, Eurofins is one of the significant emerging players in specialty clinical diagnostic testing in Europe and the USA.

As one of the most innovative and quality oriented international players in its industry, Eurofins is ideally positioned to support its clients’ increasingly stringent quality and safety standards and the expanding demands of regulatory authorities and healthcare practitioners around the world.

The shares of Eurofins Scientific are listed on the Euronext Paris Stock Exchange (ISIN FR0000038259, Reuters EUFI.PA, Bloomberg ERF FP).

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.”

Cresset applications licensed by Shiv Nadar University, India, to teach computational chemists of the future

Cambridge, UK – 20 June 2017 – Cresset, innovative provider of software and contract research services for small molecule discovery and design, announces that the Shiv Nadar University, India, has licensed the following applications to educate the computational chemist of the future: Forge – powerful ligand-focused workbench for SAR and design; and Spark – scaffold hopping application for progressing through lead optimization faster.

“Cresset actively supports academic research by providing flexible licensing terms,” says Dr David Bardsley, Commercial Director at Cresset. “We are delighted that Shiv Nadar University, India, joined the growing number of academics who are using our applications globally.”

“We pride ourselves on providing our students with the best tools for computational modeling and design,” says Professor N. Sukumar, Department of Chemistry, Shiv Nadar University. “By using Cresset technology through hands-on use of Forge and Spark, our students will be better prepared for a career in computational chemistry.”

Download press release.

Re-Pharm and Cresset Discovery Services to attend BIO International for partnering

Cambridge, UK – June 13, 2017 – Cresset, innovative provider of software and contract research services for small molecule discovery and design, and Re-Pharm, an early-stage drug discovery and development company that uses computational chemistry for re-profiling, will attend BIO International in San Diego on June 19-22.

“I am looking for partners to progress the anti-inflammatory compound RP0217 through early clinical development and clinical trials” says Dr Robert Scoffin, CEO of Re-Pharm. “RP0217 is a novel anti-inflammatory showing excellent standalone activity plus a strong steroid-sparing synergy with standard glucocorticoids. Re-Pharm holds patents on the use of RP0217 for the treatment or prevention of respiratory and gastrointestinal inflammatory disorders and for its use with and without co-formulated or co-administered steroids in topical ophthalmic indications, specifically conjunctivitis and uveitis, and prophylactic use in surgical applications such as LASIK.”

 “Cresset Discovery Services consultants bring a fresh perspective, years of industry experience, outstanding science and a complete professional service” says Dr David Bardsley, Commercial Director of Cresset Discovery Services. “Having delivered more than 200 early phase discovery projects to many leading pharmaceutical, biotech, agrochemical, flavor and fragrance companies, I look forward to discussing how we can advance company research projects.”

BASF Crop Protection choose Cresset software for small molecule discovery and design

Cambridge, UK – 12th July 2016 – Cresset, innovative provider of software and contract research services for small molecule discovery and design, is pleased to announce that BASF Crop Protection has invested in a global license giving their agrochemical researchers in Germany and India access to computational chemistry tools.

“Cresset software had previously been subject to an exclusivity agreement with a leading agrochemical company,” explains Dr David Bardsley, Commercial Director at Cresset. “Now our software is available across this industry we are experiencing a surge of interest from agrochemical companies keen to take advantage of our novel techniques. We are delighted that BASF Crop Protection are already benefiting from the new ideas they have generated using our software.”

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.

“We are pleased to associate with Cresset and have licensed cresset tools (Torch with Activity Miner, Spark), as the best tools to help our medicinal chemists design and optimize new drug candidates for our innovator clients,” says Sarma BVNBS, Vice President of Medicinal Chemistry at SAI Life Sciences. “We will be using Torch and Activity Miner to gain new insights into our SAR data, while Spark will help us to identify novel scaffolds and to make bioisosteric core replacements. We look forward to developing our relationship with Cresset and enhancing the success of our client programs through the combination of our skills and competences.”

Dr David Bardsley, Commercial Director at Cresset, says, “We are delighted that SAI Life Sciences has chosen Cresset tools to form part of their state of the art medicinal chemistry and discovery services. As more and more pharmaceutical innovator companies choose to outsource to SAI we look forward to helping them deliver successful NCE candidates for their customers.”

Detailed molecular design in Torch with Activity Miner
Detailed molecular design in Torch with Activity Miner

Level Five appointed as Cresset’s distributor in Japan

株式会社レベルファイブ(本社:港区)と英Cressetは、日本におけるビジネスデベロップメントを共同で実施します

Cambridge, UK – 5th April 2016 – Cresset, innovative provider of software and discovery services for small molecule discovery and design, announces the appointment of Level Five Co. Ltd. as distributor of their computational chemistry software and services in Japan.

“The appointment of Level Five provides us with a dedicated channel to deliver our tools to the Japanese marketplace and will enable us to respond to the specific needs of potential customers in Japan” said David Bardsley, Commercial Director at Cresset. “Level Five has an established record of collaboration with its customers. I look forward to working with them to increase our presence in this important market.”

“We are delighted to represent Cresset who have an excellent scientific reputation of providing innovative solutions to customers around the world” said Chiho Terachi, Chief executive Officer at Level Five. “We look forward to introducing these solutions to the Japanese market and helping drive growth and enhanced commercial success in the future.”

Domainex and Cresset Announce Drug Discovery Services Alliance

Cambridge, UK, 25th January 2016 / Domainex Ltd., a small-molecule drug discovery company, and Cresset Discovery Services, a services company for small molecule discovery and design, today announced an alliance to provide their customers with world-class laboratory-based and computational drug discovery services through a seamless combination of their respective capabilities in chemistry and biology.

The alliance will give clients fully-integrated access to the renowned expertise of Domainex in protein expression, biochemical assays, hit identification, computational and medicinal chemistry; and to Cresset’s world-class approach to hit identification and drug design using its proprietary computational technologies.

Eddy Littler, Chief Executive Officer of Domainex said, “We are delighted to be announcing this alliance with Cresset. The combination of Domainex’s drug discovery skills and the computational chemistry technologies and expertise of Cresset means that together we can offer customers an unrivalled capability to identify novel hit compounds against important drug targets, and to progress these all the way to candidate drugs. In particular Cresset’s patented field point technology and associated ligand-based approaches to targets such as GPCRs and ion-channels will perfectly complement Domainex’s own expertise in target areas such as enzymes and protein-protein interactions. We look forward to developing our relationship, and enhancing the success of our client programmes through the combination of our skills and competences.”

He added, “We have recently announced that we will be moving our laboratories to a new and larger facility at Chesterford Research Park. Our alliance with Cresset provides a complementary expansion of the range of computational technologies that we can apply to client projects, and directly integrates with our well-established skills in assay development, medicinal and computational chemistry”.

Rob Scoffin, Chief Executive Officer of Cresset, said “we are very excited about the opportunity to partner with another world-class research services company in order to offer unrivalled capabilities in drug discovery and development. We are able to provide integrated services which will include access to Cresset’s existing applications as well as our pipeline of cutting edge computational science and yet-to-be-commercialised methods”.