Systems, Methods and Computer Program Products for Determining Parameters for Chemical Synthesis

• US 20080015837A1
• Filed: 07/19/2007
• Published: 01/17/2008
• Est. Priority Date: 01/29/2001
• Status: Active Grant

• Current Assignee: Dassault Systemes Americas Corp. (Dassault Systemes SA)
• Original Assignee: Symyx Technologies Incorporated (Dassault Systemes SA)
• Inventors: Smith, Robin, Coleman, David, Ballard, William
• Granted Patent: US 7,724,257 B2
• Time in Patent Office: Days
• US Class Current: 703/12
• CPC Class Codes: G16C 20/10 Analysis or design of chemical reactions, syntheses or processes
• CPC Class Codes: G16C 20/90 Programming languages; Computing architectures; Database systems; Data warehousing

Abstract

The database is populated with target chemicals, corresponding listings of reagent chemicals, corresponding listings of equipment and corresponding listings of procedures. The database is then searched in response to user identification of a target chemical. In response, a listing is displayed of reagent chemicals that are used to synthesize the target chemical, equipment that is used to synthesize the target chemical, and a procedure that is used to synthesize the target chemical by reacting the reagent chemicals in the equipment according to the procedure. An icon-based reaction editor and/or context-sensitive Boolean query option generators may be provided. A reaction template may be used to perform predictive chemistry. A reaction relay may be used to graphically display related chemicals and procedures using a hub and spoke arrangement.

Claims

1. A computerized method of determining parameters for chemical reactions, comprising:

accepting user input identifying a target chemical;

searching a database to identify chemical reactions in which the identified target chemical is a product;

generating a visual representation of the identified chemical reactions, the visual representation including a flowchart having a plurality of nodes and a plurality of branches, the plurality of nodes including a first node representing the target chemical and a plurality of second nodes representing first reagent chemicals used to synthesize the target chemical and second reagent chemicals used to synthesize the first reagent chemicals, the plurality of branches including a plurality of first branches connecting the first node and the plurality of second nodes, each of the first branches representing a reaction path in which the target chemical is synthesized from the corresponding first reagent chemical or a reaction path in which one of the first reagent chemicals is synthesized from a corresponding one of the first reagent chemicals; and

displaying the visual representation.

2. The method of claim 1, wherein:

searching the database to identify chemical reactions in which the identified target chemical is a product includes identifying procedures used to synthesize the target chemical.

3. The method of claim 1, wherein:

searching the database to identify chemical reactions in which the identified target chemical is a product includes identifying the first reagent chemicals used to synthesize the target chemical.

4. The method of claim 3, further comprising:

searching the database to identify chemical reactions in which the first reagent chemicals are products.

5. The method of claim 4, wherein:

searching the database to identify chemical reactions in which the first reagent chemicals are products includes identifying procedures used to synthesize the first reagent chemicals.

6. The method of claim 4, wherein:

searching the database to identify chemical reactions in which the first reagent chemicals are products includes identifying the second reagent chemicals used to synthesize the first reagent chemicals.

7. The method of claim 1, wherein:

the plurality of nodes includes a plurality of third nodes representing third reagent chemicals used to synthesize the second reagent chemicals; and

the plurality of branches includes a plurality of second branches connecting the second nodes and the plurality of third nodes, each of the second branches representing a reaction path in which one of the second reagent chemicals is synthesized from a corresponding one of the third reagent chemicals.

8. The method of claim 7, further comprising:

searching the database to identify chemical reactions in which the second reagent chemicals are products.

9. The method of claim 8, wherein:

searching the database to identify chemical reactions in which the second reagent chemicals are products includes identifying procedures used to synthesize the second reagent chemicals.

10. The method of claim 8, wherein:

searching the database to identify chemical reactions in which the second reagent chemicals are products includes identifying the third reagent chemicals used to synthesize the second reagent chemicals.

11. The method of claim 7, further comprising:

accepting user input selecting one or more of the second and third nodes in the visual representation; and

displaying a modified visual representation to navigate forward or backward in the flowchart based on the user input.

12. A computer program product embodied on a computer-readable storage medium, for determining parameters for chemical reactions, the computer program product comprising instructions operable to cause data processing apparatus to perform operations including:

accepting user input identifying a target chemical;

searching a database to identify chemical reactions in which the identified target chemical is a product;

generating a visual representation of the identified chemical reactions, the visual representation including a flowchart having a plurality of nodes and a plurality of branches, the plurality of nodes including a first node representing the target chemical and a plurality of second nodes representing first reagent chemicals used to synthesize the target chemical and second reagent chemicals used to synthesize the first reagent chemicals, the plurality of branches including a plurality of first branches connecting the first node and the plurality of second nodes, each of the first branches representing a reaction path in which the target chemical is synthesized from the corresponding first reagent chemical or a reaction path in which one of the first reagent chemicals is synthesized from a corresponding one of the first reagent chemicals; and

displaying the visual representation.

13. The computer program product of claim 12, wherein:

the instructions operable to cause data processing apparatus to search the database to identify chemical reactions in which the identified target chemical is a product include instructions operable to cause data processing apparatus to identify procedures used to synthesize the target chemical.

14. The computer program product of claim 12, wherein:

the instructions operable to cause data processing apparatus to search the database to identify chemical reactions in which the identified target chemical is a product include instructions operable to cause data processing apparatus to identify the first reagent chemicals used to synthesize the target chemical.

15. The computer program product of claim 14, further comprising:

instructions operable to cause data processing apparatus to search the database to identify chemical reactions in which the first reagent chemicals are products.

16. The computer program product of claim 15, wherein:

the instructions operable to cause data processing apparatus to search the database to identify chemical reactions in which the first reagent chemicals are products include instructions operable to cause data processing apparatus to identify procedures used to synthesize the first reagent chemicals.

17. The computer program product of claim 15, wherein:

the instructions operable to cause data processing apparatus to search the database to identify chemical reactions in which the first reagent chemicals are products include instructions operable to cause data processing apparatus to identify the second reagent chemicals used to synthesize the first reagent chemicals.

18. The computer program product of claim 12, wherein:

the plurality of nodes includes a plurality of third nodes representing third reagent chemicals used to synthesize the second reagent chemicals; and

the plurality of branches includes a plurality of second branches connecting the second nodes and the plurality of third nodes, each of the second branches representing a reaction path in which one of the second reagent chemicals is synthesized from a corresponding one of the third reagent chemicals.

19. The computer program product of claim 18, further comprising:

instructions operable to cause data processing apparatus to search the database to identify chemical reactions in which the second reagent chemicals are products.

20. The computer program product of claim 19, wherein:

the instructions operable to cause data processing apparatus to search the database to identify chemical reactions in which the second reagent chemicals are products include instructions operable to cause data processing apparatus to identify procedures used to synthesize the second reagent chemicals.

21. The computer program product of claim 19, wherein:

the instructions operable to cause data processing apparatus to search the database to identify chemical reactions in which the second reagent chemicals are products include instructions operable to cause data processing apparatus to identify the third reagent chemicals used to synthesize the second reagent chemicals.

22. The computer program product of claim 18, further comprising instructions operable to cause data processing apparatus to perform operations including:

accepting user input selecting one or more of the second and third nodes in the visual representation; and

displaying a modified visual representation to navigate forward or backward in the flowchart based on the user input.