Drug-protein binding is the reversible interaction of drugs with proteins in an organism and is vital in helping the body reject invading pathogenic organisms. Predicting the binding energies as well as the sites at which a candidate drug binds to a protein is referred to as the drug-protein binding problem. The focus of this paper is modeling the biological behavior of drug constituents binding to protein sites. We present a game-theoretic model of the drug-protein binding problem, a pure strategy drug-protein binding game. We identify key elements of our pure strategy game--that is, the agents, utility functions, and the definition of equilibrium. Furthermore, we present an algorithm that is guaranteed to yield an equilibrium solution as well as provide a formal proof of this guarantee.

Christina Boucher and Maja Omanovic. A graphical game model of drug binding. In proceedings of the International Conference on Artificial Intelligence (ICAI 2007), pages 621--627.