Title:Recent Advances in Computer-aided Virtual Screening and Docking
Optimization for Aptamer
Volume: 23
Issue: 20
Author(s): Yijie Liu, Jie Yang*, Meilun Chen, Xiaoling Lu, Zheng Wei, Chunhua Tang and Peng Yu*
Affiliation:
- Xiangya School of Pharmaceutical Sciences, Central South University, Changsha, China
- Xiangya School of Pharmaceutical Sciences, Central South University, Changsha, China
Keywords:
Aptamers, Molecular docking, Virtual screening, Computer-aided drug design, SELEX, Optimization.
Abstract: 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.
