Systems, methods and computer program products for determining parameters for chemical synthesis

• US 7,724,257 B2
• Filed: 07/19/2007
• Issued: 05/25/2010
• Est. Priority Date: 01/29/2001
• Status: Active Grant

• Current Assignee: Dassault Systemes Americas Corp. (Dassault Systemes SA)
• Original Assignee: Symyx Solutions, Inc.
• Inventors: Ballard, William Brian, Coleman, David Albert, Smith, Robin Young
• Primary Examiner(s): GOOD JOHNSON, MOTILEWA
• Application Number:
  US11/780,299
• Publication Number:
  US 20080015837A1
• Time in Patent Office: 1,041 Days
• Field of Search: 345/440, 700/266, 700/268
• US Class Current: 345/440
• 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 computer-readable 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, and a plurality of second branches connecting one or more of the second nodes to one or more other of the second nodes, each of the second branches representing a reaction path in which one of the first reagent chemicals is synthesized from a corresponding one of the second 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 further 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 further 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 further includes identifying the second reagent chemicals used to synthesize the first reagent chemicals.

7. The method of claim 1, wherein:

the plurality of nodes further 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 third branches connecting one or more of the second nodes to one or more of 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 further 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 further 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

user input

to navigate forward or backward in the flowchart.

12. A computer-readable storage medium encoded with instructions for determining parameters for chemical reactions by causing a 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, and a plurality of second branches connecting one or more of the second nodes to one or more other of the second nodes, each of the second branches representing a reaction path in which one of the first reagent chemicals is synthesized from a corresponding one of the second reagent chemicals; and

displaying the visual representation.

13. The computer readable storage medium of claim 12, wherein:

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

14. The computer readable storage medium of claim 12, wherein:

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

15. The computer readable storage medium of claim 14, further comprising:

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

16. The computer readable storage medium of claim 15, wherein:

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

17. The computer readable storage medium of claim 15, wherein:

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

18. The computer readable storage medium of claim 12, wherein:

the plurality of nodes further 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 third branches connecting one or more of the second nodes to one or more of 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 readable storage medium of claim 18, further comprising:

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

20. The computer readable storage medium of claim 19, wherein:

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

21. The computer readable storage medium of claim 19, wherein:

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

22. The computer readable storage medium of claim 18, further comprising instructions operable to cause the 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

user input

to navigate forward or backward in the flowchart.

23. A programmable data processing apparatus, configured to determine parameters for chemical reactions, the apparatus comprising:

a processor; and

a

memory, on which are stored a database and instructions operable to cause the data processing apparatus to;

accept a user input identifying a target chemical;

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

generate 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, and a plurality of second branches connecting one or more of the second nodes to one or more other of the second nodes, each of the second branches representing a reaction path in which one of the first reagent chemicals is synthesized from a corresponding one of the second reagent chemicals; and

display the visual representation.

24. The data processing apparatus of claim 23, wherein:

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

25. The data processing apparatus of claim 23, wherein:

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

26. The data processing apparatus of claim 25, further comprising:

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

27. The data processing apparatus of claim 26, wherein:

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

28. The data processing apparatus of claim 26, wherein:

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

29. The data processing apparatus of claim 23, wherein:

the plurality of nodes further 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 third branches connecting one or more of the second nodes to one or more of 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.

30. The data processing apparatus of claim 29, further comprising:

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

31. The data processing apparatus of claim 30, wherein:

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

32. The data processing apparatus of claim 30, wherein:

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

33. The data processing apparatus of claim 29, further comprising instructions operable to cause the apparatus to perform operations including:

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

user input to navigate forward or backward in the flowchart.