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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Conduct ligand-protein docking

A long-standing customer of Cresset Discovery Services asked us to identify new compounds that could be active at their protein target. We conducted ligand-protein docking to narrow down their 50k compound library to the best 1.5k compounds. The cost of the consulting project plus the chemistry for 1.5k compounds was about 20% of what it... Read More…

January 2017 newsletter

New visual identity for Cresset Today we unveil our new visual identity. This reflects a new structure for our growing business and the different markets we serve: Cresset software, Cresset Discovery Services and Re-Pharm. Call for beta testers for Flare, our new structure-based design application Flare provides new insights for structure-based design by integrating cutting

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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. “Cresset has grown dramatically since I joined as CEO in 2010, with a tripling of annual income over

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Cresset Discovery Services case studies

Cresset Discovery Services manages and delivers outsourced computational chemistry programs. We work alongside chemists to solve problems, provide fresh ideas, remove roadblocks and add direction and insight. We work on: Lead generation and optimization Creating, broadening or protecting IP Supporting grant funding applications Accelerating the commercialisation of assets. What we actually do depends on the client

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Call for beta testers for Flare, our new structure-based design application

Flare provides new insights for structure-based design by integrating cutting edge approaches from Cresset with significant open source and commercial methods. Using Flare you will: Gain vital knowledge of the electrostatic environment of the active site of your protein Compare protein and ligands electrostatics to improve new molecule design Study how the electrostatic pattern of

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November & December 2016 newsletter

CEO end of year message Rob Scoffin reviews 2016 which has been an exciting year of developments for Cresset. Docking Factor-Xa ligands with Lead Finder In this case study, two different Lead Finder docking modes (standard and extra precision) were used in docking studies on a small number of Factor-Xa (FXa) protein-ligand complexes originally used... Read More…

Docking Factor-Xa ligands with Lead Finder

Abstract Lead Finder1 is a protein-ligand docking tool for the virtual screening of molecules and quantitative evaluation of interactions between protein and ligands. In this case study, two different Lead Finder docking modes (standard and extra precision) were used in docking studies on a small number of Factor-Xa (FXa) protein-ligand complexes originally used in the... Read More…

November release of Spark reagent databases now available

The November release of the Spark reagent databases derived from eMolecules is now available. As announced in the October newsletter, Spark users can now benefit from monthly releases of reagent databases derived from eMolecules’ building blocks collection. The rolling updates are intended to provide the very best availability information on the reagents that you wish

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