April 2019 newsletter

Run Cresset calculations in the Cloud with Cresset Engine Broker™ and ElastiCluster Paolo Tosco describes how to instantiate a cluster on Google Cloud (or any other cloud platform supported by ElastiCluster) and use it to run calculations with any Cresset desktop application, i.e., Forge™, Spark™ or Flare™, on any platform – Windows, Linux or mac

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KNIME nodes V2.5.0 released

A new release of workflow components for the KNIME™ environment is now available. This includes nodes for the Machine Learning methods in Forge™, nodes for accessing Flare™ functionality through the Flare Python API, and a number of enhancements to existing components. To illustrate these enhancements, I created an integrated workflow to automatically perform qualitative and

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Electrostatic Complementarity™ scores: How can I use them?

Flare™ V2 introduced a new analysis method called Electrostatic Complementarity (EC). The basic idea is quite simple: the maximum electrostatic affinity between the ligand and the receptor is achieved when the electrostatic potentials of the ligand and the receptor match (that is, have the same magnitude and opposite sign). At first glance that seems obvious

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Boosting UK life sciences R&D and international competitiveness

Today, Medicines Discovery Catapult’s Virtual R&D Discovery Services platform have announced new partnerships to boost UK life sciences R&D and international competitiveness. Cresset Discovery Services is pleased to be partnering with Medicines Discovery Catapult to deliver solutions to biological problems; working alongside your scientists we will help you solve problems, provide fresh ideas, remove roadblocks,

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Run Cresset calculations in the cloud with Cresset Engine Broker™ and ElastiCluster

In this post I will describe how to instantiate a cluster on Google Cloud (or any other cloud platform supported by ElastiCluster) and use it to run calculations with any Cresset desktop application, i.e., Forge, Spark or Flare, on any platform – Windows, Linux or macOS. Configuring ElastiCluster is simple, and it is a one-off

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In silico advantages for antibiotic development

Cresset Discovery Services has extensive experience working on established and novel anti-microbial targets. We understand the unique challenges of antibiotic development and bacterial resistance and can partner with your development team to reduce your development costs and decrease time to market for new antibiotics. Bacteria are among the most prolific and successful organisms on the

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Review of Symposium ‘Innovative Software for Molecule Discovery and Design’, New Delhi, India

On 12th April 2019, the International Centre for Genetic Engineering and Biotechnology, New Delhi, India, hosted the symposium ‘Innovative Software for Molecule Discovery and Design’. Delegates learnt how experienced users at the Institute had used Cresset computational tools to efficiently discover better compounds. Dr Robert Scoffin, Cresset CEO, opened the symposium with an explanation of

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The virtuous circle: Cultivating closer ties between academia and industry

Academia and industry always have a lot to gain from cultivating close ties with each other. As with any relationship, getting the balance right between give and take starts with a generous attitude from both parties. Cresset develops software and services for small molecule discovery and design, primarily for the pharmaceutical R&D. We work with

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March 2019 newsletter

Rapid interpretation of patent SAR using Forge™ Tim Cheeseright explains how Forge can be used to rapidly convert patent data into actionable insights of SAR with minimal human intervention and time. Building regression models in Forge™ New Machine Learning methods in Forge significantly expand the range of available QSAR model building options, giving you more

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Application of Spark to the discovery of novel LpxC inhibitors

Novartis Institutes for Biomedical Research recently published the paper Application of Virtual Screening to the Identification of New LpxC Inhibitor Chemotypes, Oxazolidinone and Isoxazoline. They report using Spark™, Cresset’s scaffold hopping application, to find core replacements for the indazole moiety of compound 6 in Figure 1. Visual selection of the most promising top-ranking Spark results

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