Patent Document ID: 20050170379
Application ID: 10966341
Patent Flag: 0

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 potential reactant biomolecule, based on computational modeling of molecular combinations and analysis of relevant biological and chemical annotations in order to generate a reaction profile, 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; providing a data representation of the potential reactant biomolecule to a computational modeling system, wherein the data representation comprises chemical and structural information of the potential reactant; estimating one or more reactivity values for a potential cross-reaction between the lead candidate biomolecule and the potential reactant biomolecule based on computational modeling of molecular combinations in the context of an environment; constructing a reaction measure as a function of one or more reactivity values associated with the potential cross-reaction; and constructing a reaction profile as a function of the reaction measure and the results of analysis of relevant bioinformatics and chemical annotations associated with the lead candidate and the potential reactant.