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Building a QSAR Model

Wednesday, 16 October 2013 13:34
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Edmund Champness

In this demo we use the Auto-Modeller to build a QSAR model of some measured data for target affinity. Using this new model we guide the design of a new compound using probabilistic scoring to consider the relative importance of potency alongside ADME properties and then the Glowing Molecule to help modify the existing compound to improve its overall balance of properties.

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Last Updated on Thursday, 31 August 2017 09:29  
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