Molecular binding: a case study of the population-based annealing genetic algorithms

A class of population-based annealing genetic algorithms (PAGs) is defined. One of the special designs which incorporate an annealing scheme with the normal probability density function as the neighbor generation method is proposed. We use the algorithm to solve a real world application: computer-aided drug design. Using a dihydrofolate reductase enzyme with the anti-cancer drug methotrexate and two analogs of antibacterial drug trimethoprim in our model, PAGs can find a drug structure within a couple of hours, and the experimental results indicate that the solutions are reasonable