Blind docking methods have been inappropriately used in most network pharmacology analysis

Network pharmacology methods have bridged the gap between traditional Chinese medicine (TCM) theory and contemporary pharmacological research and have been widely used in the study of multi-component, multi-target mechanisms of action of TCM. Molecular docking <i>in silico</i> is typically used after network analysis to validate the binding between protein targets and active components of TCM. However, unreasonable docking methods, especially the abuse of blind docking, have raised doubts about the docking results. This paper expresses concern about the above phenomenon based on a comprehensive assessment of the accuracy of the blind docking methods and calls for the correct use of docking methods to make the results of network analysis and experiments more convincing.

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Publication Details

Journal
Frontiers in Pharmacology
Published
2025-03-24
DOI
https://doi.org/10.3389/fphar.2025.1566772
Citations
4
Primary Topic
Computational Drug Discovery Methods
Type
article
Field-Weighted Citation Impact
6.02
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article

Blind docking methods have been inappropriately used in most network pharmacology analysis

Xinhao Che, Lei Zhang
4 citations
Frontiers in Pharmacology
Computational Drug Discovery Methods
6.02
article

Blind docking methods have been inappropriately used in most network pharmacology analysis

Xinhao Che, Lei Zhang
article en
4 citations

Abstract

Network pharmacology methods have bridged the gap between traditional Chinese medicine (TCM) theory and contemporary pharmacological research and have been widely used in the study of multi-component, multi-target mechanisms of action of TCM. Molecular docking <i>in silico</i> is typically used after network analysis to validate the binding between protein targets and active components of TCM. However, unreasonable docking methods, especially the abuse of blind docking, have raised doubts about the docking results. This paper expresses concern about the above phenomenon based on a comprehensive assessment of the accuracy of the blind docking methods and calls for the correct use of docking methods to make the results of network analysis and experiments more convincing.

Frontiers in PharmacologyVol. 16
Dalian University of Technology (CN), Dalian University (CN)
Openalex Percentile: Top 4%
Computational Drug Discovery Methods
6.02
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