AUTOMATED MOLECULAR MINING AND ACTIVITY PREDICTION USING XML SCHEMA, XML QUERIES, RULE INFERENCE AND RULE ENGINES
First Claim
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1. A method for analyzing relationship between molecular structure and biological activity in one or more molecules, the method comprising:
- transforming molecular structure data into a hierarchical representation of chemical concepts and descriptors; and
detecting common tree-like patterns in the data.
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Abstract
Method and system for analyzing relationship between molecular structure and biological activity in one or more molecules by transforming molecular structure data into a hierarchical representation of chemical concepts and descriptors and detecting common tree-like patterns in the data.
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13 Claims
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1. A method for analyzing relationship between molecular structure and biological activity in one or more molecules, the method comprising:
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transforming molecular structure data into a hierarchical representation of chemical concepts and descriptors; and detecting common tree-like patterns in the data. - View Dependent Claims (2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12)
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13. A computer based system for analyzing relationship between molecular structure and biological activity in one or more molecules, the system comprising:
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a processor module; and a memory module having stored therein set of computer instructions to instruct the processor module to perform the steps of; transforming molecular structure data into a hierarchical representation of chemical concepts and descriptors; and detecting common tree-like patterns in the data.
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Specification