Patent Document ID: 7751988
Application ID: 10966341
Patent Flag: 1

Claim One:
1. A method for predicting and modeling potential cross-reactions between a lead candidate biomolecule, known to react with one or more desired target biomolecules, and a plurality of potential reactant biomolecules, the method comprising: providing a data representation of the lead candidate biomolecule to a computational modeling system, wherein the data representation comprises chemical and structural information of the lead candidate biomolecule; providing a data representation of each of the potential reactant biomolecules to the computational modeling system, wherein the data representation comprises chemical and structural information of the potential reactant biomolecules; obtaining, with the computational modeling system, one or more reactivity values for each potential cross-reaction between the lead candidate biomolecule and a respective potential reactant biomolecule in the context of an environment; constructing, with the computational modeling system, a plurality of reaction measures, each as a function of the reactivity values associated with a respective potential cross-reaction; and constructing, with the computational modeling system, one or more reaction profiles, each profile including a single confidence value that is a function of a respective reaction measure and that is a function of one or more bioinformatics and/or chemical annotations associated with the potential reactant biomolecule corresponding to that reaction measure; based on at least two of the reaction profiles, evaluating a risk assessment reflecting a likelihood of one or more adverse reactions involving the lead candidate biomolecule; and outputting the risk assessment to a computer recordable medium, wherein the computational sytem for modeling potential cross-reactions comprises one or more of a computer including software to implement the computational platform dedicated hardware, firmware, or a combination thereof.