October 2018 newsletter

Sneak peek: PickR to select electrostatically diverse monomers for libraries PickR will be a new command line application to generate diverse R-groups for library design. Tim Cheeseright takes a peek at the results from using PickR to cluster 1000 amino side chains. Make the molecules that matter Watch our short video to see how Cresset

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Sneak peek: PickR to select electrostatically diverse monomers for libraries

In a presentation at the Cresset User Group Meeting in 2016, Nik Stiefl and Finton Sirockin from Novartis discussed the selection of building blocks for DNA encoded libraries using electrostatic and shape diversity as the key descriptor. This work was powered by a custom binary and scripts written by Cresset. Over the last couple of

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Introducing Andy Smith, Discovery Services Scientist

The last time I worked for Cresset I ended up being outsourced to a customer – but it was all part of the service! I’m delighted to be back at Cresset Discovery Services to work on a new set of customer projects. Here’s a brief overview of my computational chemistry journey so far. An early

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RDKit User Group Meeting review

In September I attended the RDKit User Group Meeting, which this year was (very conveniently for Cresset) held in Cambridge, UK, kindly hosted by Andreas Bender at the Department of Chemistry. As most people will already know, the RDKit is an open-source cheminformatics toolkit developed by Greg Landrum, with regular and ongoing contributions from the

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Cancer Research UK Manchester Institute enhances toolkit for computational and medicinal chemists with Flare for structure-based drug design

Cambridge, UK – 18th October 2018 – Cresset, innovative provider of software and contract research services for small molecule discovery and design, is pleased to announce that Cancer Research UK Manchester Institute (CRUK MI), has licensed Flare for fresh insights into structure-based drug design. “Putting easy-to use and visually driven structure-based design software in the

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Cresset and Elixir collaborate to deliver efficiencies to the Design Make Test Analyze (DMTA) Cycle

Cambridge, UK – 15th October 2018 – Cresset, innovative provider of software and contract research services for small molecule discovery and design, and Elixir Software, provider of real-time workflow tracking applications, have formed an alliance whereby the combination of their technologies will form the basis of a new groundbreaking application, which will radically increase the

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September 2018 newsletter

Integrating Jupyter Notebook into Flare Take a sneak peak at Paolo Tosco’s work to integrate the Jupyter Notebook into Flare including the example workflow that he presented at the 7th RDKit user meeting. Using Python in Flare to find common contacts in Flare Tim Cheeseright takes a look at using Flare to automatically highlight the difference in

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Integrating Jupyter Notebook into Flare

In a recent blog post I have shown the integration of the Jupyter QtConsole in Flare. The Jupyter QtConsole nicely fits in with the rest of the Flare GUI and provides a comfortable Python shell environment with most of the nifty Jupyter features such as history, TAB completion, syntax highlighting, embedding of images, etc. Since

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Using Python in Flare to find common contacts

In a recent blog post Pat Walters nicely used the structures of Viagra and Cialis when bound to PDE5 to argue that scaffold hopping between these two drugs was not a task that could be performed easily. He used Python to demonstrate that each drug interacted with siginificantly different parts of the protein and that

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Artificial Intelligence and machine learning: Where’s the intelligence?

“Of course we have Artificial Intelligence (AI), who doesn’t?” This was a throw-away line, during the closing remarks at a recent conference about future directions in medicinal chemistry. Currently it seems that every company inside drug discovery has an AI project or collaboration. But what is AI in drug discovery, what is it being used

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