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Related Experiment Video

Updated: Jul 25, 2025

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

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

Yijie Liu¹, Jie Yang¹, Meilun Chen¹

¹Xiangya School of Pharmaceutical Sciences, Central South University, Changsha, China.

Current Topics in Medicinal Chemistry

|June 26, 2023

Summary

This summary is machine-generated.

Traditional aptamer screening is complex and has a low success rate. This review evaluates computer-assisted virtual screening tools to improve aptamer discovery and selection efficiency.

Keywords:

Aptamers Computer-aided drug design Molecular docking Optimization SELEX Virtual screening

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Area of Science:

Biotechnology
Computational Biology
Molecular Diagnostics

Background:

Aptamers are crucial for protein analysis, gene engineering, and diagnostics, but traditional SELEX screening is inefficient.
The success rate of SELEX for aptamer screening is a significant challenge in the field.
Computer-assisted virtual screening offers a promising alternative to accelerate aptamer discovery.

Approach:

This review evaluates the docking characteristics of four mainstream molecular docking software: Auto dock, Auto dock Vina, MOE, and hex Dock.
The accuracy and prediction performance of these software for aptamer docking are assessed using experimental data.
The study guides researchers in selecting appropriate molecular docking software for aptamer screening.

Key Points:

Comparison of Auto dock, Auto dock Vina, MOE, and hex Dock for aptamer docking.
Evaluation of the accuracy and prediction performance of virtual screening software.
Guidance for researchers on selecting molecular docking tools for aptamer discovery.

Conclusions:

Computer-aided virtual screening significantly accelerates aptamer screening compared to traditional methods.
Accurate selection of molecular docking software is crucial for successful aptamer discovery.
This review provides a roadmap for future advancements in computer-assisted aptamer screening.