METHOD FOR CREATING VIRTUAL COMPOUND LIBRARIES WITHIN MARKUSH STRUCTURE PATENT CLAIMS

摘要

A machine-implemented method creates collections of chemical structures exhibiting a certain degree of structural similarity with exemplified compounds. Specific examples are extracted from a patent. Molecular structure fingerprints are calculated for the specific examples. Markush structure topology information is obtained from a patent database. Virtual libraries are enumerated using the Markush structure topology information extracted from the database. Molecular structure fingerprint similarity of exemplified compounds is identified by comparing the fingerprints with the molecular fingerprints calculated from a randomly enumerated set of chemical compounds. A subset of randomly enumerated chemical structures, which exhibit a similarity range within a user specified similarity range with the fingerprint calculated from the exemplified compounds, is then selected.