Granted Patent B2

US 7,856,321 · App. 11/304,209 · Granted Dec 21, 2010

Abstract

Claims (38)

1. A method for determining whether one or more test molecules has a biological effect selected from the group consisting of an antibacterial effect, an antiviral effect and an anticancer effect, comprising:

training on a suitably programmed computer more than three different molecular property models using at least one of a first set of training data, wherein each trained molecular property model is configured to generate a molecular property model prediction regarding a property of interest of the one or more test molecules, wherein said molecular property models are used in determining different properties of interest distinct from the biological effect;

using machine learning techniques to train on a suitably programmed computer system a meta-model to predict the biological effect using a second set of training data, wherein a representation of at least one molecule in the second set of training data includes predictions for the one or more test molecules generated by said molecular property models; and

establishing a prediction, using the computer implemented trained meta-model, that one or more test molecules has the biological effect based on the molecular property model predictions.

2. The method of claim 1 , after the more than three molecular property models are trained, comprising:

selecting the test molecule;

generating a representation of the test molecule for use by the plurality of molecular property models;

providing the representation of the test molecule to the plurality of molecular property models to obtain the molecular property model predictions.

3. The method of claim 2 , after the meta-model is trained, comprising:

providing the molecular property model predictions obtained from each of the molecular property models to the meta-model; and

generating a biological effect prediction for the test molecule.

4. The method of claim 1 , wherein the first set of training data comprises a set of individual training examples, and wherein each example represents at least one molecule, and wherein each training example comprises a representation of the at least one molecule and a value for the property of interest modeled by at least one respective molecular property model.

5. The method of claim 4 , wherein training the more than three molecular property models, comprises:

generating a form of each training example for use by a machine learning algorithm; and

performing the machine learning algorithm using the set of individual training examples to generate a trained one of the plurality of molecular property models.

6. A method for determining whether one or more test molecules has a biological effect selected from the group consisting of an antibacterial effect, an antiviral effect and an anticancer effect, comprising:

training on a suitably programmed computer more than three different single target activity models using at least one of a first set of training data, wherein each trained single target activity model is configured to generate a molecular property model prediction regarding a property of interest of the one or more test molecules, wherein said single target activity models are used in determining different properties of interest distinct from the biological effect;

using machine learning techniques to train on a suitably programmed computer the meta-model to predict the biological effect using a second set of training data, wherein a representation of at least one molecule in the second set of training data includes predictions for the one or more test molecules generated by said single target activity models; and

establishing a prediction, using the computer implemented trained meta-model, that one or more of the test molecules has the biological effect based on the molecular property model predictions.

7. The method of claim 6 , after the plurality of single target activity models are trained, comprising:

selecting the test molecule;

generating a representation of the test molecule for use by the more than three single target activity models;

providing the representation of the test molecule to the plurality of single target activity models to obtain the single target activity model predictions.

8. The method of claim 7 , after the meta-model is trained, comprising:

providing the single target activity model predictions obtained from each of the single target activity models to the meta-model; and

generating a biological effect prediction for the test molecule.

9. The method of claim 6 , wherein the first set of training data comprises a set of individual training examples, and wherein each example represents at least one molecule, and wherein each training example comprises a representation of the at least one molecule and a value for the property of interest modeled by each respective single target activity model.

10. The method of claim 9 , wherein training a plurality of single target activity models, comprises:

generating a form of each training example for use by a machine learning algorithm; and

performing the machine learning algorithm using the set of individual training examples to generate a trained one of the more than three single target activity models.

11. The method of claim 1 , wherein one or more of said molecular property models is a single target activity model.

12. The method of claim 11 , wherein the single target activity model is configured to predict activity against a non-human target and the meta-model is trained to predict a human biological effect.

13. The method of claim 11 , wherein the single target activity model is configured to predict activity against a human target and the meta-model is trained to predict a non-human biological effect.

14. The method of claim 1 , wherein one or more of said molecular property models is known not to be associated with the biological effect.

15. The method of claim 1 , further comprising:

performing a laboratory experiment for the biological effect on the one or more test molecules predicted to have the biological effect.

16. The method of claim 6 , further comprising:

performing a laboratory experiment for the biological effect on the one or more test molecules predicted to have the biological effect.

Assignments (9)