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Current Topics in Medicinal Chemistry


ISSN (Print): 1568-0266
ISSN (Online): 1873-4294

Review Article

Recent Advances in Computer-aided Virtual Screening and Docking Optimization for Aptamer

Author(s): Yijie Liu, Jie Yang*, Meilun Chen, Xiaoling Lu, Zheng Wei, Chunhua Tang and Peng Yu*

Volume 23, Issue 20, 2023

Published on: 12 July, 2023

Page: [1985 - 2000] Pages: 16

DOI: 10.2174/1568026623666230623145802

Price: $65


Aptamers, as artificially synthesized short nucleotide sequences, have been widely used in protein analysis, gene engineering, and molecular diagnostics. Currently, the screening process of aptamers still relies on the traditional SELEX process, which is cumbersome and complex. Moreover, the success rate of aptamer screening through the SELEX process is not high, which has become a major challenge. In recent years, the development of computers has facilitated virtual screening, which can greatly accelerate the screening process of aptamers through computer-assisted screening. However, the accuracy and precision of current virtual screening software on the market vary. Therefore, this work summarizes the docking characteristics of four mainstream molecular docking software programs, including Auto dock, Auto dock Vina, MOE, and hex Dock, in recent years. Moreover, the accuracy and prediction performance of these four molecular docking software programs for aptamer docking based on experimental data is also evaluated. This will guide researchers in the selection of molecular docking software. Additionally, this review provides a detailed overview of the application of computer-aided virtual screening in aptamer screening, thus providing a direction for future development in this field.

Keywords: Aptamers, Molecular docking, Virtual screening, Computer-aided drug design, SELEX, Optimization.

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