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Methods for molecular property modeling using virtual data

  • US 20050278124A1
  • Filed: 03/08/2005
  • Published: 12/15/2005
  • Est. Priority Date: 06/14/2004
  • Status: Abandoned Application
First Claim
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1. A method for generating a set of training data used to train a molecular properties model, comprising:

  • selecting virtual molecules, wherein the virtual molecules are generated using a software application configured to generate representations of physically possible molecules;

    assigning the virtual molecules a value for a property of interest being modeled, wherein the property of interest comprises an empirically measurable property, and wherein at least one virtual molecule is assigned an assumed value for the property of interest; and

    forming the set of training data from the selected virtual molecules and assigned values for the property of interest.

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