Applying the XED molecular mechanics force field to the binding mechanism of GPCRs

Continued from Part 1: Applying the XED molecular mechanics force field to the binding mechanism of GPCRs. The ‘DRY’ lock Within most but not all GPCR receptors, there exists an apparently ‘digital’ switch mechanism called the ‘DRY’ lock that can be used to monitor the state of the receptor. In the picture of Kobilka’s structure…

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Drug discovery with data

In the second part of Scientific Computing World’s series on computational chemistry, Sian Harris looks at the role of modelling and high-quality data in the pharmaceutical industry. Read this second part. Read the first part ‘Compound benefits’.

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March 2014 Newsletter

Applying the XED molecular mechanics force field to the binding mechanism of GPCRs Dr. Andy Vinter asks a big question – ‘Can the XED molecular mechanics force field be applied to proteins?’ Read the article. All targets are not created equal Is it possible to find an inhibitor that will be able to conform to…

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Using Spark reagent databases to inform your synthetic decisions

Cresset’s field based fragment replacement software ‘Spark’ was designed from the outset to tie its results to synthetic chemistry. This led to options to limit the nature of new bonds that are formed and to sorting our fragment libraries on frequency of occurrence. These options, combined with the superior electrostatics of Cresset’s XED force field…

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Webinar recording: Deciphering SAR around aromatics

In the medicinal and computational chemists toolbox, the substitution of aromatic groups is a well-used tool to tweak potency and physicochemical properties of drug-like molecules during the optimization process. However, the diversity in positional and functional group substitutions that are synthetically accessible can quickly result in a SAR that is difficult to understand or keep…

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