US 8,805,874 B2 · Molecular level similarity search and computer aided drug discovery process

Abstract

Systems, methods and articles of manufacture are disclosed for searching chemical compounds referenced in chemical literature. References to chemical compounds in the documents may be transformed to corresponding references using a standard notation for representing chemical compounds. Criteria specifying desired molecular characteristics may be received. A regular expression may be generated based on the received criteria. The chemical documents may be searched using the regular expression. Based on the search, a chemical document may be determined that references a chemical compound satisfying the received criteria. Further, the regular expression may be generated based on the received criteria and a received mutation rule. Based on the generated regular expression and the chemical documents, one or more chemical compounds may be discovered that satisfy both the received criteria and the received mutation rule, but that is are not referenced in the chemical documents.

Claims18

Dependent claims

A computer-implemented method, comprising:

configuring one or more processors to perform an operation for discovering chemical compounds not referenced in a plurality of documents, comprising:
receiving the plurality of documents describing chemical compounds;
receiving criteria specifying desired characteristics;
receiving at least one mutation rule specifying desired mutation types;
generating at least one regular expression based on the received criteria and the at least one mutation rule;
evaluating, by operation of the one or more computer processors, the generated regular expression against the chemical compound to determine that the chemical compound satisfies the received criteria;
and
in response to determining, based on the evaluation, that the chemical compound is not referenced in the plurality of documents, identifying the chemical as a discovered chemical.

5 more elements

A computer program product to perform an operation for discovering chemical compounds not referenced in a plurality of documents, comprising:

a non-transitory computer-readable storage medium having computer-readable program code embodied therewith, the computer-readable program code comprising:
computer-readable program code configured to receive the plurality of documents describing chemical compounds;
computer-readable program code configured to receive criteria specifying desired characteristics;
computer-readable program code configured to receive at least one mutation rule specifying desired mutation types;
computer-readable program code configured to generate at least one regular expression based on the received criteria and the at least one mutation rule;
computer-readable program code configured to evaluate the generated regular expression against the chemical compound to determine that the chemical compound satisfies the received criteria;
and
computer-readable program code configured to, in response to determining, based on the evaluation, that the chemical compound is not referenced in the plurality of documents, identify the chemical as a discovered chemical.

5 more elements

Dependencies are inferred from the claim text.

Molecular level similarity search and computer aided drug discovery process

Life of this patent

Molecular level similarity search and computer aided drug discovery process

Life of this patent

Abstract

Claims18