January newsletter 2016

Converting patent data into 3D maps of SAR In this case study, Giovanna Tedesco, used Activity Atlas to analyze the SAR of a large data set of Orexin-2 receptor ligands taken from the patent literature to rapidly investigate and understand the electrostatic, hydrophobic and shape features of each recently published scaffold. Web clips We are

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Tioxazafen: Blaze helps discover new nematacidal seed treatment

A recent book chapter from Monsanto has highlighted the story of their new nematicide Tioxazafen and Cresset’s role in its discovery. Starting with our initial collaboration and virtual screen, the authors give a detailed description of the SAR, assays and field trials that led to the selection of Tioxazafen. Virtual screening Cresset were approached to

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Life at the coal face: Cresset Discovery Services

Before working at Cresset I used Cresset software in the highly dynamic pharmaceutical ‘fee for service’ environment at BioFocus where I supported medicinal chemistry and a diverse range of programs. In this post I describe what it is like to use Cresset software on service projects. Why people choose Cresset Cresset has a combination of

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Web clip: Using color to understand the properties of your molecules

Optimizing molecules to have both activity and the ideal range of physicochemical properties for your target involves a careful balance of sometimes conflicting data. Coloring molecules within the active site of the protein of interest by their fit to the overall project profile or by a specific property like activity or logP enables the understanding

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Web clip: Molecular alignment in Forge

Ligand alignment is central to Forge, Cresset’s computational workbench for ligand-based design. Aligning diverse ligands enables the creation of bioactive conformation hypotheses, virtual screening and the transfer of SAR from one series to another. On the other hand alignment of members of a single series gives access to Forge’s extensive range of model building capabilities

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