Abstract
Background
In recent years, since the molecular docking technique can greatly improve the efficiency and reduce the research cost, it has become a key tool in computer-assisted drug design to predict the binding affinity and analyze the interactive mode.
Results
This study introduces the key principles, procedures and the widely-used applications for molecular docking. Also, it compares the commonly used docking applications and recommends which research areas are suitable for them. Lastly, it briefly reviews the latest progress in molecular docking such as the integrated method and deep learning.
Conclusion
Limited to the incomplete molecular structure and the shortcomings of the scoring function, current docking applications are not accurate enough to predict the binding affinity. However, we could improve the current molecular docking technique by integrating the big biological data into scoring function.
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Acknowledgements
This study was supported by the National Natural Science Foundation of China (No. 61372138) and the National Science and Technology Major Project of China (No. 2018ZX10201002).
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Author summary: Currently, molecular docking has become a key tool in computer-assisted drug design. Therefore, this review introduces the basic theories of molecular docking and compares the commonly used docking software. And then, we list the inspiring applications and latest progress in molecular docking. Finally we discuss the drawbacks of existing molecular docking techniques and the future research direction.
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Fan, J., Fu, A. & Zhang, L. Progress in molecular docking. Quant Biol 7, 83–89 (2019). https://doi.org/10.1007/s40484-019-0172-y
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DOI: https://doi.org/10.1007/s40484-019-0172-y