KNIME and Cheminformatics: A Peek Behind The Curtain

Part of what makes user group meetings so interesting is getting the opportunity to peek behind the curtains and see someone else’s operation.  In last night’s, KNIME user group meeting, Brock Luty of Dart NeuroScience gave an interesting perspective on Dart’s cheminformatics computing stack used to support parallel synthesis (chemical library design):

  • OpenEye for predictive binding/3D scoring
  • SpotFire for 3D visualization
  • KNIME for workflow orchestration across their cluster
  • ChemAxon – chemical property calculations, reaction enumeration

Beyond KNIME, backbone.js provided basic CRUD support for the application which made for faster application development.

A version of the presentation was given at last year’s ChemAxon User Group meeting, and is available here:

 

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About aspenbio

I write software for scientists. I'm interested in Java/Groovy/Grails, the Semantic Web and Cancer Biology.
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