Unlocking the application potential of AlphaFold3-like approaches in virtual screening

Chao Shen; Xujun Zhang; Shukai Gu; Odin Zhang; Qing Wang; Gang Du; Yufeng Zhao; Linlong Jiang; Peichen Pan; Yu Kang; Qingwei Zhao; Chang‐Yu Hsieh; Tingjun Hou

doi:10.1039/d5sc06481c

December 11, 2025Chemical ScienceOpen Access

Unlocking the application potential of AlphaFold3-like approaches in virtual screening

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Key Points

Evaluate the capabilities of AlphaFold3-like approaches in structure-based virtual screening for protein-ligand interactions.
Systematic evaluation of AlphaFold3-like techniques for predicting protein-ligand complex structures
Exploration of applications in virtual screening scenarios
Identified strengths of AlphaFold3 in enhancing structure prediction accuracy
Showed promising results for virtual screening applications in drug discovery

Implication

Assessment of structure prediction using AlphaFold3 in virtual screening, suggesting its potential applications.

Abstract

AlphaFold3 (AF3) has revolutionized the paradigm for protein-ligand complex structure prediction, yet its potential for structure-based virtual screening (VS) remains largely underexplored. Herein, we present a systematic assessment of AF3-like...

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Cite This Study

Shen et al. (2025) studied this question.

synapsesocial.com/papers/6940192a2d562116f28f6b85 https://doi.org/10.1039/d5sc06481c

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Unlocking the application potential of AlphaFold3-like approaches in virtual screening

Key Points

Implication

Abstract

Discussion

Cite This Study

Unlocking the application potential of AlphaFold3-like approaches in virtual screening

Key Points

Implication

Abstract

Discussion

Cite This Study

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