Computational and theoretical approaches are revolutionizing Pharmacology and Drug Discovery. Predicting, modeling, and simulating potential therapeutic agents and their interactions with target molecules is a powerful new first step in the drug discovery process. This in silico approach streamlines the often laborious, expensive, and slow process of identifying and testing lead compounds for use as treatments. Combining these advances with high-throughput cellular- and systems-level pharmacological and poly-pharmacological approaches is profoundly impacting medical science.