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Updated: Sep 16, 2025

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BoKDiff:用于特定目标的3D分子生成的最佳K扩散对齐

Ali Khodabandeh Yalabadi1, Mehdi Yazdani-Jahromi2, Ozlem Ozmen Garibay1

  • 1Department of Industrial Engineering and Management Systems, University of Central Florida, Orlando, FL 32816, United States.

Bioinformatics advances
|July 7, 2025
PubMed
概括

通过整合最佳的K对齐和最佳的N采样,BoKDiff增强了基于结构的药物设计的配体生成. 这种新的方法提高了分子质量和生成率,推动了治疗的发展.

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Diffusion is the passive movement of substances down their concentration gradients—requiring no expenditure of cellular energy. Substances, such as molecules or ions, diffuse from an area of high concentration to an area of low concentration in the cytosol or across membranes. Eventually, the concentration will even out, with the substance moving randomly but causing no net change in concentration. Such a state is called dynamic equilibrium, which is essential for maintaining overall...
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