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Spotfire Conference Presentation

Building QSAR Models using Spotfire

October 12, 2004  Cologne, Germany

 

Contact for information

Global Laboratory Capabilities

 

 

 

Intertek will make a presentation at the Spotfire users meeting, on the 12th October 2004, in Cologne, Germany. The talk is titled "Intertek ASG: Building QSAR Models using Spotfire" by Dr. Julian Cherryman, Computational Chemistry Group Leader, Intertek ASG.

The presentation will be given during the "Life Sciences, Lead Discovery and Optimization" breakout session.

The web link to the user meeting is: Spotfire Conference 2004

Presentation Abstract:

In previous years we have shown how we have integrated our data capture and retrieval using Spotfire’s information model (IIM) and guides. Since then we have been focusing on deriving the maximum amount of information from that data.

This has been performed using a combination of Spotfire’s statistical tools, our own tools and guides. We will show how this combination has allowed us to build a complete QSAR model from start to finish. This includes: selecting the initial molecules, retrieving and cleaning the testing data, generating and rationalising descriptors, and building a MLR statistical model.

This model has then been compared with the initial testing data and also taken forwards to identify new molecules to be tested. The talk will also highlight some of the recent enhancements to the PCA tool that have been added based, partially, on this work.

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