COMPUTATIONAL MODELING OF CARCINOGENIC AND SCARRING POTENTIAL OF CHEMICALS

摘要

A computer implemented system and methodology for enabling a user to input a chemical structure, e.g., a compound, and receive back a report describing the likelihood that that compound will be carcinogenic or cause chemical scarring. The method includes steps of inputting a chemical structure having unknown chemical characteristics (103); determining the parts of the chemical structure that are most easily oxidized and retaining a list thereof (106-123); recalculating the electrical charges on the atoms in the chemical structure (126); and comparing a list of the resultant chemical structures determined to a predetermined list to determine if the structures are identical to known carcinogenic or scarring structures (129-144).