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?
- 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.
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.
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.
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.
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.
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.”
Last chance to register for The Cresset User Group Meeting
Register by 16th June to secure your place at our 15th Anniversary 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
- Customers share their experience of Cresset technology
- Limited accommodation available at The Møller Centre
- June 30th, Hands-on software workshops. Limited spaces remain for the following workshops:
- Introduction to Flare for computational chemists
- Introduction to Flare for medicinal and synthetic chemists
Water stability is key to designing novel patentable chemistry
Read about how Cresset Discovery Services informed the design of novel ligands for a customer target, which led to patent.
Help with writing your grant application
See how we can help before you even start writing your grant application.
What can Torch do for you that TorchLite can’t?
We hope you enjoy using TorchLite, our freeware 3D molecule viewer, editor and design tool, but did you know how much more you can do with the full power of Torch?
We’ve added to our GUI tips and tricks with the following tutorials, which use TorchLite, our free powerful 3D molecule viewing, editing and design application.
- Structural changes and fields
- Visualizing field changes to understand SAR
Electrostatics of heterocyclic rings and the Topliss tree
TorchLite has been used to illustrate 2D structures next to their 3D charge distribution patterns. Download the following illustrations:
- Electrostatics of heterocyclic rings
- Electrostatics of the Topliss Tree
Cambridge, UK – 10 May 2017 – Cresset, innovative provider of software and contract research services for small molecule discovery and design, announces full line-up for The Cresset User Group Meeting, 29th – 30th June 2017 in Cambridge, UK.
The scientific program on 29th June 2017 features speakers from 4 continents. Cresset scientists will present ‘New Insights for Structure-based Design with Flare’, ‘Peeking into the Heart of New Cresset Science’ and ‘What’s New in Ligand-based Design’. In addition, delegates will hear from:
- AbbVie, USA: Important Aspects of Fragment Screening Collection Design
- Bayer Pharma, Germany: In SilicoADMET at Bayer: Technologies and Applications
- BioBlocks Inc., USA: The CFL: A 3D Enabled Fragment Library for Medicinal Chemistry Discovery
- Cancer Therapeutics CRC, Australia: Integrating the Cresset Platform into Cancer Therapeutics CRC (CTx)
- Evotec, UK: What Should I Make Next?
- Institute for Stem Cell Biology and Regenerative Medicine, India: Representation of Small Molecule as Molecular Field Points Empowers Computational Chemists
- International Flavors and Fragrances, USA: Can Cresset Tools Inform Fragrance Molecule Design?
- Lilly, UK: Structure-blinded Virtual Screening: Use of Cresset Blaze in the Lilly Open Innovation Drug Discovery Program
- University of Bristol, UK: Understanding Protein-ligand Binding at the Molecular Level: Using Swap-based Methods to Visualise Binding Free Energy Components
- University of Bristol, UK: Virtual Reality and Real-time Molecular Dynamics for Chemistry
- University of Edinburgh, UK: Molecular Simulation and Experimental Approaches to Ensemble-based Drug Design
Workshops on 30th June give computational, medicinal and synthetic chemists the opportunity to get hands-on with Cresset applications:
- Flare, new insights for structure-based design
- SAR with Forge using Activity Atlas models and Activity Miner
- Spark, to quickly generate novel ideas and bioisosteres for molecule cores and R-groups
- Virtual screening, using Blaze Cloud
- 3D-QSAR, using Forge to improve compound design
- Torch, for optimizing more than potency
“We have an exciting, diverse and varied program of speakers this year and I’m looking forward to hearing the latest on their research,” says Dr Robert Scoffin, CEO at Cresset. “The meeting will also mark the launch of Flare, our new workbench for structure-based design. Workshop places are almost fully booked for hands-on sessions with Flare and our other innovative applications for molecule design.”
Read abstracts, biographies, workshop schedule and register: http://www.cresset-group.com/cugm17/
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
- 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.
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.
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.