Design and Implementation of Parallel Lamarckian Genetic Algorithm for Automated Docking of Molecules

Molecular docking is one of the most important methods in computer assisted drug design, with the dreg activity of flexible ligands verified during docking to macromolecular targets, its use value could be determined. Because of the large quantity of ligands in data bank, it will be extraordinarily time-consuming to compute the interaction between ligands and macromolecules. The paper lays emphasis on Lamarckian Genetic Algorithm (LGA) of Autodock, furthermore, in accordance with the key links in the Autodock program, a suite of parallel approaches is not only designed but implemented. In the end, the parallel approaches prove effective in improving the performance of Autodock through thoroughly testing.