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A Novel Fireworks Algorithm for the Protein-Ligand Docking on the AutoDock

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Abstract

The AutoDock is a widely used protein-ligand docking simulation platform which is a simulator to bring the field of computer-aided drug design (CADD) conveniences. The protein-ligand docking problem is of great significance to design more effective and ideal drugs. In order to solve the protein-ligand docking problem more effectively, we propose an improved fireworks algorithm called FWADOCK. FWADOCK utilizes the position updating information of fireworks with the best fitness value to determine the shape of the fireworks and the distribution of sparks. During the process of searching for the optimal solution, it is also considered that the diversity of understanding and how to avoid premature convergence of the algorithm. The proposed algorithm is tested on some benchmark test cases of protein-ligand docking problems and compared with some other related algorithms from different perspectives on the AutoDock platform. The results show that FWADOCK has a competitive performance in solving the protein-ligand docking problem.

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Acknowledgments

This work was funded by the National Natural Science Foundation Program of China (61572116 and 61572117). Thanks for the China Scholarship Council and reviewers.

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Authors and Affiliations

  1. Northeastern University, Shenyang, 110819, People’s Republic of China

    Zhuoran Liu, Changsheng Zhang, Haitong Zhao, Qidong Zhao & Bin Zhang

  2. School of Astronautics and Aeronautic, University of Electronic Science and Technology of China, Chengdu, 611731, China

    Dingde Jiang

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  1. Zhuoran Liu
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  2. Dingde Jiang
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  3. Changsheng Zhang
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  4. Haitong Zhao
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  5. Qidong Zhao
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  6. Bin Zhang
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Correspondence to Bin Zhang.

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Liu, Z., Jiang, D., Zhang, C. et al. A Novel Fireworks Algorithm for the Protein-Ligand Docking on the AutoDock. Mobile Netw Appl 26, 657–668 (2021). https://doi.org/10.1007/s11036-019-01412-6

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