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利用机器学习和分子动力学,在纳米粒子系统中增强药物输送

Alireza Jahandoost1, Razieh Dashti2, Mahboobeh Houshmand3

  • 1Department of Computer Engineering, Mashhad Branch, Islamic Azad University, Mashhad, Iran.

Scientific reports
|November 4, 2024
PubMed
概括

这项研究将机器学习 (ML) 与分子动力学 (MD) 模拟相结合,以预测纳米粒子 (NP) 溶剂可访问表面积 (SASA) 对于纳米疗法. 这种新方法显著提高了预测准确度和计算速度,加速了癌症治疗研究.

关键词:
癌症治疗治疗 癌症治疗数据增强数据增强数据科学是数据科学.药物输送是药物输送的过程.机器学习是机器学习.分子动力学模拟的模拟.纳米治疗药物 纳米治疗药物

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Dissolution kinetics, an essential aspect of oral drug delivery, is significantly influenced by the drug's particle size. According to the Noyes-Whitney dissolution model, the dissolution rate correlates directly with the drug's surface area. The larger the surface area, the higher the drug's solubility in water, leading to a faster drug dissolution rate. Reducing particle size increases the effective surface area, enhancing the dissolution process. Micronization and nanosizing are...
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