Development of a Flexible-receptor Docking Method

摘要

Molecular docking is a key tool in computer-aided drug design. It aims to predict a binding mode of a ligand with a receptor known three-dimensional structure. The challenging but interesting areas are receptor flexibility and score functions. A novel flexible-receptor docking model has been introduced to demonstrate macromolecule flexibility. And a new score function made up of different interaction factors is established to evaluate the binding affinity. Combined with the aforementioned molecular flexibility description and score function, a new molecular docking software has been developed. An adaptive multi-generation evolutionary algorithm is adopted to solve the optimization problem. Results show that the method can give more robust and reasonable conformation in molecular docking.