December 2017 newsletter

CEO end of year message Dr Robert Scoffin, CEO, reviews 2017 and says, “It’s a real privilege to work with such scientifically dedicated people and to know that Cresset software and services make a real difference to your research and results.” Software review 2017 Throughout the year we have published many more case studies and

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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,

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CEO end of year message 2017

As 2017 draws to a close I’d like to take the opportunity to say a huge thank you to all of our customers, partners and staff for your support, collaboration and hard work. It’s a real privilege to work with such scientifically dedicated people and to know that Cresset software and services make a real

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November 2017 newsletter

Tversky similarity in field-based virtual screening Tim Cheeseright, Director of Products, describes how Tversky similarity is used to perform substructure and superstructure type searches using Blaze. Computational approaches to ion channel drug discovery Martin Slater, Director of Consulting Services, makes a case for information based strategies and ligand centric techniques which pit the efficiency of

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New Spark reagent databases: eMolecules’ Tiers 1, 2, and 3

Each month we release updated Spark databases derived from eMolecules’ building blocks. These have proved very popular with our customers. This month a small change is being made to the databases in that we now only include reagents that are in eMolecules’ Tiers 1, 2, and 3. These correspond to the most accessible reagents and

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Tversky similarity in field-based virtual screening

In the releases of Blaze V10.3 and Forge V10.5 we introduced new similarity metrics alongside the new capabilities to manually weight the similarity function using pharmacophore constraints. With the introduction of Tanimoto and particularly Tversky measures of similarity, a new range of experiments are available to you that help you tailor the results you get. In this post

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Computational approaches to ion channel drug discovery

In October, I presented Computational approaches to ion channel drug discovery at the ‘USA Integrated Drug Discovery Spotlight Event: Overcoming Challenges in Ion Channel Drug Discovery and Safety’ hosted by Concept Life Sciences and Metrion Biosciences. Abstract Structure-based molecular modeling approaches are probably the most acceptable form of computationally driven rational design deemed useful by the medicinal

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October 2017 newsletter

Forge V10.5 released With over 30 enhancements, V10.5 of Forge introduces new science, the new Conformation Explorer, and a large number of GUI and usability improvements. Torch V10.5 released The improved design workflow in V10.5 of Torch enables live updating of physicochemical properties and predicted activities while you design. Web clip tips and tricks What’s new in Forge

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Forge V10.5 release delivers new functionality for molecule alignment, and more ….

V10.5 of ForgeTM, the powerful computational chemistry suite for understanding structure activity relationship (SAR) and design, is now available. This release introduces significant enhancements to molecule alignment, plus the new Conformation Explorer, to visualize and inspect conformational populations. Also included are a large number of GUI styling and usability improvements. Improved molecule alignment Molecule alignment

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Torch V10.5 release includes new science and improved workflows

Now released and available for download, V10.5 of TorchTM brings new science, improved design workflows, an updated GUI and is recommended for all users. Highlights New pharmacophore constraints give you another way to bias the alignment towards the results that you expect. This new science has applicability to design, ligand alignment and virtual screening. Available

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