System and method for support of chemical data within multi-relational ontologies

• US 20060053173A1
• Filed: 05/05/2005
• Published: 03/09/2006
• Est. Priority Date: 09/03/2004
• Status: Abandoned Application

• Current Assignee: Bio Wisdom Limited
• Original Assignee: BioWisdom Ltd. (Instem Plc)
• Inventors: Davis, Benjamin, Gardner, Stephen Philip, Harter, Juergen
• Application Number:
  US11/122,067
• Publication Number:
  US 20060053173A1
• Time in Patent Office: Days
• US Class Current: 1/1
• CPC Class Codes: G06F 16/353 into predefined classes
• CPC Class Codes: G06F 16/358 Browsing; Visualisation therefor
• CPC Class Codes: G06F 16/367 Ontology
• CPC Class Codes: G06F 16/38 Retrieval characterised by using metadata, e.g. metadata not derived from the content or metadata generated manually
• CPC Class Codes: G06F 21/6245 Protecting personal data, e.g. for financial or medical purposes

Abstract

The invention relates to a system and method for support of chemical data within multi-relational ontologies. The system may enable entry, storage, manipulation, search, and use of chemical structures within one or more multi-relational ontologies.

Claims

1. A computer-implemented system for supporting chemical data in one or more multi-relational ontologies, where a multi-relational ontology may comprise a plurality of assertions, wherein each assertion may include a first concept, a second concept, and a relationship connecting the first concept to the second concept, the system comprising:

means for storing at least one chemical structure as at least one concept in at least one multi-relational ontology;

means for querying the at least one multi-relational ontology for at least one particular chemical structure; and

means for displaying the at least one particular chemical structure in context of the at least one multi-relational ontology.

2. The system of claim 1, wherein the means for storing includes means for storing a two-dimensional representation of the at least one chemical structure.

3. The system of claim 1, wherein the means for storing includes means for storing the at least one chemical structure as a simplified molecular input line entry specification string.

4. The system of claim 1, wherein the means for storing includes means for storing a three-dimensional representation of the at least one chemical structure.

5. The system of claim 1, wherein the means for querying includes means for enabling a user to enter a two-dimensional representation of the at least one particular chemical structure.

6. The system of claim 1, wherein the means for enabling a user to enter a two-dimensional representation of the at least one particular chemical structure enables a user to construct the two-dimensional representation of the at least one particular chemical structure.

7. The system of claim 1, wherein the means for querying includes means for enabling a user to enter text identifying the at least one particular chemical structure.

8. The system of claim 7, wherein the text includes the label of at least one concept within the at least one multi-relational ontology.

9. The system of claim 1, wherein the means for querying includes means for searching the at least one multi-relational ontology for chemical structures similar to the at least one particular chemical structure.

10. The system of claim 9, wherein structural similarity is a function of one or more of Tanimoto similarity, Tanimoto dissimilarity, cLogP value, hydrogen bond donor/receiver potential, surface area, size parameters, or shape parameters.

11. The system of claim 1, wherein the means for querying includes means for searching the at least one multi-relational ontology for chemical substructures similar to the at least one particular chemical structure.

12. The system of claim 1, wherein the means for querying includes means for searching the at least one multi-relational ontology for chemical structures that are similar to the at least one particular chemical structure in one or more of biological properties, legal properties, business properties.

13. The system of claim 1, wherein the means for displaying includes means for displaying a two-dimensional representation for the at least one particular chemical structure.

14. The system of claim 1, wherein the means for displaying includes means for displaying a three-dimensional representation for the at least one particular chemical structure.

15. The system of claim 1, wherein the means for displaying includes displaying the at least one particular chemical structure as the focal concept in a multi-relational display.

16. The system of claim 15, wherein the multi-relational display includes a clustered cone graph and the at least one particular chemical structure is the central node of the clustered cone graph.

17. The system of claim 15, wherein the multi-relational display includes a list view.

18. The system of claim 1, further comprising means for exporting concepts comprising the at least one chemical structure.