Using an annealing genetic algorithm to solve global energy minimization problem in molecular binding

Molecular binding, important in drug design, explores the accurate binding structures between molecules. This exploration can be formulated as a global optimization problem. However, the problem in molecular binding is that the search space is very large and the computational cost increases tremendously with the growth of the degrees of freedom. In this paper, we utilize a new algorithm called the annealing genetic algorithm to solve the global optimization problem in molecular binding. Using a protein with three anti-cancer drugs in our model, our algorithm can find a binding structure with a complicated energy computation within a couple of hours and the experimental results indicate that the solutions are reasonable.<>