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

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

We are delighted to announce the release of Flare beta 2. This version has many enhancements suggested by users as part of the on-going beta test program and is available for evaluation from your account manager. This final round of beta testing will focus on fine tuning the operation of Flare – perfecting keyboard shortcuts, adding

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Presentations and posters from 253rd American Chemical Society National Meeting

Download our presentation and posters from the 253rd ACS National Meeting. Also available is the presentation, and poster, by the University of Bristol which features Flare, our new structure-based design application. Improving new molecule design using electrostatics MEDI poster 135 Tim Cheeseright, Director of Products, Cresset Electrostatics are critical to ligand binding and yet largely overlooked in

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Move from hit to lead

A long-standing customer had a hit series with good activity but poor properties. Cresset Discovery Services worked closely with the customer to formulate a plan of action to optimize the compound properties while maintaining potency. Cresset Discovery Services has worked closely with a customer on a target. We ran virtual screens, aligned literature chemotypes and

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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

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Sneak peek at Flare

As our new structure-based design application, Flare, nears release, I share some of the innovative features that will give you new insights into protein-ligand binding, and a sneak peek at the interface which is a mixture of a traditional Cresset application and something distinctly different. A PERK ligand in the active site of pdb 4G31 with

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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

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

A variety of neurological conditions can potentially be treated through the stimulation of cholinergic neurotransmission. The choline uptake into certain neurons is mediated by the choline transporter (CHT), which is well-characterized but otherwise unexplored as a potential drug target. A team consisting of scientists from Pfizer, Neusentis, Nanion Technologies, and Kissei Pharmaceutical Company used two

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February 2017 newsletter

Case study: Conduct ligand-protein docking Find out how we conducted ligand-protein docking to narrow down a 50k compound library to the best 1.5k compounds at a fraction of the cost of buying and screening the entire 50k library. RDKit molecular simulations through OpenMM Paolo Tosco describes how RDKit is used in Cresset software and presents

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Boosting RDKit molecular simulations through OpenMM

I am a big fan of the RDKit. In case you have never heard about it, it is an open-source, BSD-licensed C++ toolkit which allows one to accomplish a wide range of cheminformatics tasks. You can build a molecule from SMILES, create 2D depictions, generate 3D conformations, do substructure searches, run chemical reactions, and much

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