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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Homology modeling and ligand electrostatics plays key role in elucidating binding mode and molecular interaction of new class of antifungal drugs

Last month F2G published a paper in PNAS [1] describing F901318, the leading representative of a novel class of antifungal drug. Dr Martin Slater, Director of Cresset Discovery Services, is a co-author on the paper. He describes how modeling work carried out by Cresset Discovery Services was critical to predicting the binding mode of the

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Link prescriptions to medical conditions to pave the way for more repurposed drugs

      By David Cavalla, Numedicus Limited.     Repurposed drugs are often subject to off-label generic substitution, making them an unattractive development route for some pharmaceutical companies. Dave Cavalla argues that linking prescriptions to medical conditions would make it easier for companies to re-coup costs and open the way to market for repurposed

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CEO end of year message 2016

2016 has been a year of exciting developments for Cresset. We have been working hard on developing an outstanding new software tool for discovery, we have expanded our services offering and we have broadened our global network of customers and collaborators. A new workbench for structure-based design I am delighted to announce that our new

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Dr Scoffin, Cresset CEO, chairs and presents at International Congress of Medichem, Nanjing, China, 16-19 November 2016

Cambridge, UK – 15th November 2016 – Cresset, innovative provider of software and contract services for small molecule discovery and design, is pleased to announce that this week, Dr Robert Scoffin, CEO, will chair the ‘Sym 203: Pioneering Screening Technologies for Lead Compounds’ session at the Annual Congress of Medichem in Nanjing, China. Dr Scoffin

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3D-RISM: Better water positions through improved electrostatics?

Professor Dr Paolo Tosco presented 3D-RISM: Better water positions through improved electrostatics? at the German Chemoinformatics Conference, Fulda, Germany. on 7th November. Abstract The Reference Interaction Site Model (RISM) is a modern approach to solvation based on the integral equation theory of liquids[1]. It has seen increasing use as a method to analyse the structure

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Review of Cresset seminar at the Chem-Bio Informatics Society Annual Meeting 2016, Japan

 Over 60 delegates attended this seminar, hosted by Cresset and Level Five (Cresset’s distributor in Japan) during the CBI Annual Meeting 2016, Tokyo, October 25th-27th. Dr Giovanna Tedesco presented presented A picture tells a thousand words: Using activity cliffs maps to understand SAR. She focused on the combined use of activity cliffs analysis, as implemented

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October 2016 newsletter

Progress in structure-based design at Cresset We have made great strides towards our new product in the last six months. Find out more about our progress and what is left to do ahead of our planned beta release in early 2017.   What’s great about Lead Finder? Mark Mackey, Cresset CSO, explains why we chose

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