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Glowing Molecules

Friday, 11 July 2014 15:26
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Nick Foster

Predictive models capture information about the relationship between the structures of compounds and their properties. Asteris’ models help to visualise these structure-activity relationships by providing a Glowing Molecule™ representation for each prediction, indicating the parts of the molecule having the greatest influence on the predicted property. This video shows how to interpret the glows and therefore guide the redesign of compounds, by targeting the regions and modifications that are most likely to improve a property.

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Calculating Properties in Asteris

Friday, 11 July 2014 15:20
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Nick Foster

Using Asteris you can calculate a range of simple “core properties”, such as logP, molecular weight, polar surface area and numbers of hydrogen bond donors and acceptors, and predict a number of key ADME properties, including solubility, hERG inhibition and CNS penetration, using rigorously validated models from the StarDrop platform. This short video illustrates how you can calculate these properties.

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Editing molecules in Asteris

Monday, 02 June 2014 14:08
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Nick Foster

The asteris app enables you to create and edit molecules using a series of simple gestures. These are illustrated in this short video.

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