System, apparatus, and method for user tunable and selectable searching of a database using a weigthted quantized feature vector

Abstract

The invention disclosed herein concerns a data processing means for user tunable and selectable searching of a database wherein the data contained therein have associated descriptive properties capable of being expressed in numeric form. A quantized vector representative of the descriptive properties is created for each item in the database. This quantized vector becomes the fingerprint for each data item. The user submits a query item to be matched against the database for similarity. A fingerprint is calculated for the query item. The user may then assign weights to the individual descriptive properties based upon perceived importance. A newly weighted fingerprint for the query item is then compared with the weighted fingerprints for all the data in the database. A list of results sorted in order of decreasing similarity is presented to the user. The user may then change the previously assigned weights and then re-run the similarity search. This may be done as often as necessary to achieve the desired results. The invention describes similarity searching in a generic database. However, this invention is particularly desirable in databases containing chemical compound structure data or biological response screening result data. The process described herein may be run stand alone or as a preliminary screening search in a large database. If used for screening, it can greatly reduce the amount of data required for exactly matching a query item to the data in the database.

Description

[0001] This is a U.S. nonprovisional utility patent application that is also described in and claims the benefit of both U.S. provisional patent application Nos. 60 / 383,952 filed on May 29, 2002, entitled MACHINE, METHOD AND ARTICLE OF MANUFACTURE FOR A SELECTIVELY SEARCHING A DATABASE OF CHEMICAL COMPOUNDS, and 60 / 384,305 filed on May 30, 2002, entitled MACHINE, METHOD AND ARTICLE OF MANUFACTURE FOR SEARCHING A DATABASE OF BIOLOGICAL ACTIVITY SCREENING RESULTS, said provisional applications being incorporated by reference in their entirety herein.REFERENCE TO AN APPENDIX[0002] Accompanying this patent application is a CD-R, bearing the electronic title "Gange & Framroze," the contents of which comprise a program listing in ASCII text file format entitled LISTING.TXT, being of size 86 KB and having been created on May 29, 2003. The contents of said CD-R is incorporated by reference herein. The CD-R is hand labeled as follows:[0003] Non-Provisional Patent Application Dr. David M. Gan...

AI Technical Summary

Problems solved by technology

An atom-by-atom and bond-by-bond search becomes more difficult as the size of the molecule increases.

Even were the organic molecules to be pre-classified according to specific features...

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