Computer-aided drug design is an exceptionally useful tool for screening a large number of potential drug molecules to evaluate their therapeutic potential. This technique is both effective and economical. Approximately 120 imidazole-containing molecules were computationally designed and evaluated using gas-phase and solution-phase simulations to assess their propensity for acting as a chelating agent with twenty-six biologically relevant cations. Of particular interest was their ability to chelate Zn2+ and Ca2+, which play a key role in the degradation of neurons following an ischemic stroke. The ultimate goal was to design a small molecule that could be administered before a medical procedure that featured stroke as a possible side effect. In the event that a stroke occurred, the destruction of neurons caused by release of excess Ca2+ and Zn2+ would be diminished and the patient would maintain motor and cognitive function. Promising in silico results were obtained.