Abstract

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Title:: A molecular docking conformational search strategy of adaptive clonal selection algorithm based on principle of uniform design

Author(s):: LIU Yanru; SHI Jifei; LUO LixiaBaotou Medical College; Baotou 014040; China; Baotou Medical College, Baotou 014040, China

Keywords:: ; Keywords: molecular docking; conformational search strategy; uniform design; adaptive; clonal selection algorithm

Abstract:: Abstract: A conformational search strategy of adaptively clonal selection algorithm based on the principle of uniform design principle is designed and realized in molecular docking for improving the accuracy and speed of molecular docking. Firstly, the antibody concentration is introduced into the strategy, and the antibody quality is evaluated by antibody concentration and minimum binding free energy. Then, the principle of uniform design is used to design the combination of various parameters for clonal selection algorithm. Finally, adaptive clonal selection, adaptive mutation, adaptive recombination are applied to replace clonal selection, mutation, recombination. For verifying the performance of the proposed algorithm, tests are conducted on 6 kinds of protein-ligands complex from Brookhaven PDB protein database, and the proposed algorithm is also compared with Lamarckian genetic algorithm, simulated annealing algorithm, immune genetic algorithm and clonal selection algorithm. The results show that the proposed algorithm is faster in convergence and has better searching ability.