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Updated: Jul 27, 2025

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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吸引空洞2.0:提高小分子对接的灵活性和稳定性

Ute F Röhrig1, Mathilde Goullieux1, Marine Bugnon1

  • 1Molecular Modeling Group, SIB Swiss Institute of Bioinformatics, CH-1015 Lausanne, Switzerland.

Journal of chemical information and modeling
|June 7, 2023
PubMed
概括

改进的吸引空洞2.0 (AC 2.0) 算法增强了分子对接的准确性和灵活性. AC 2.0在重复和盲目对接方面表现优于其他方法,为药物发现提供了可靠的采样.

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