a method for the prediction of adverse cross - reactions between lead candidate biomolecules and potential reactant molecules , often biopolymers , is described . in a computational system , reactions are modeled within a suitable environment , in order to determine a reaction profile between a lead candidate molecule and a potential reactant molecule . a risk assessment is then generated for each lead based on a plurality of reaction profiles for the lead with respect to a plurality of potential reactant molecules . the method includes provision for the redesign and optimization of the lead candidate , possibly iterative in nature , in order to avoid predicted adverse cross - reactions .