Rapid interpretation of patent SAR using Forge

Biological data is now a regular feature of new patent applications and this is readily available for download from Bindingdb which has data on over 2,500 patents encompassing more than 300,000 binding measurements. Generating meaningful insights to this data is perceived as less straightforward. In this post I will use Forge™ V10.6 to demonstrate that

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How do I turn my biology insight into a novel therapeutic?

The question that many of the people talking to Cresset Discovery Services ask is “I have discovered some interesting biology – how do I turn it into a drug?”. If this is you, then read on. Let’s look at some of the ways that we can use in silico technology to translate your ideas into

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February 2019 newsletter

Comparing Forge’s command line utility to Blaze – which one should you use? Here at Cresset we’re very interested in ligand-based virtual screening – it’s been a focus of the company ever since we started more than seventeen years ago. One of the things our customers ask from time to time is which application should

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Application of Spark in the discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS–SOS1 interaction

Bayer AG recently published an interesting paper on the discovery of potent and selective SOS1 inhibitors that block RAS activation via disruption of the RAS–SOS1 interaction. They report using Spark™, Cresset’s bioisostere replacement tool, to rationally design linkers between active hit compounds from fragment screen and HTS. Herein, we review this interesting application of Spark

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Designing new molecules in a web browser

Last year we discussed our research aimed at re-imagining molecule design to bring the best of 2D and 3D technologies together in a collaborative environment. The project, code-named TorchWeb, has progressed significantly and is now on the count down to a beta release, expected in the early summer of this year, with an initial release

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Cresset to participate in the first SCI/RSC Computational Chemistry Workshop on April 10

Talking to a group of medicinal chemists at a conference over lunch raised the following question: “It’s really interesting to see all the clever things that can be done with these software tools, but could we have a meeting where we actually get to try them out for ourselves?” . With this in mind a

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Comparing Forge’s command line utility to Blaze – which one should you use?

Here at Cresset we’re very interested in ligand-based virtual screening – it’s been a focus of the company ever since we started more than seventeen years ago. In that time there have been many advances and refinements of the techniques for both ligand-based virtual screening and structure-based methods. We have stuck by our fundamental principle

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January 2019 newsletter

Forge V10.6 released We are delighted to announce the availability of Forge™ V10.6, our powerful computational chemistry suite for understanding structure-activity relationship (SAR) and new molecule design. Giovanna Tedesco details the focus of this release, which is on new and improved methods to generate robust Quantitative Structure-Activity Relationship (QSAR) models with strong predictive ability. See

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Forge Design: New name, familiar environment

Forge Design is a new licensing level of Forge™ for medicinal and synthetic chemists. It replaces Torch™ and benefits from the familiar GUI, but with V10.6 enhancements. What can Torch users expect from Forge Design? The new graphics engine generates enhanced 3D objects, thus delivering strong performance, improved pictures and new smooth transitions between storyboard

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Forge V10.6: Choose the molecules to make, and understand why you should make them

读中文。 I am delighted to announce the availability of Forge™ V10.6, our powerful computational chemistry suite for understanding structure-activity relationship (SAR) and new molecule design. The focus of this release is on new and improved methods to generate robust Quantitative Structure-Activity Relationship (QSAR) models with strong predictive ability. Choose the molecules to make next Project

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