拉洛西芬在超临界CO2中的溶解度和药物溶解度的相关性通过混合机器学习和基于梯度的优化
Hadil Faris Alotaibi1, Chou-Yi Hsu2, Fadhil Faez Sead3,4
1Department of Pharmaceutical Sciences, College of Pharmacy, Princess Nourah Bint AbdulRahman University, Riyadh, 11671, Saudi Arabia. Hfalotaibi@pnu.edu.sa.
Scientific reports
|September 11, 2025
概括
研究人员使用机器学习模型来预测拉洛西芬的溶解度和超临界二氧化碳 (CO2) 的密度. 这有助于通过超临界方法开发药物纳米粒子.
科学领域:
- 制药科学 制药科学
- 化学工程是化学工程的重要组成部分.
- 计算化学计算化学
背景情况:
- 较差的水溶性是新药开发的一个主要挑战.
- 超临界流体技术为改善药物溶解性和制造纳米粒子提供了一个有前途的途径.
研究的目的:
- 预测拉洛西芬的溶解度和超临界二氧化碳 (CO2) 的密度.
- 用温度和压力作为输入来分析药物纳米粒子生产的超临界处理.
- 优化机器学习模型,准确预测超临界流体特性和药物溶解度.
主要方法:
- 采用了三个回归模型:额外树木 (ET),随机森林 (RF) 和渐变增强 (GB).
- 使用基于梯度的优化进行模型调整.
- 输入参数包括温度和压力,以预测二氧化碳密度和拉洛西芬溶解度.
主要成果:
- 梯度增强 (GB) 实现了0.986的R2,用于高精度的超临界CO2密度预测 (RMSE 23.20).
- 额外的树木 (ET) 证明了对拉洛西芬溶解度预测的最佳表现,达到0.949的R2 (RMSE0.41).
- 射频和GB模型对拉洛西芬溶解度预测的准确性略低.
结论:
- 优化的机器学习模型可靠地预测超临界处理中的密度和可溶性.
- 这些预测模型支持用于制药纳米粒子生产的超临界方法的发展.
- 准确的属性预测对于使用超临界流体进行高效和可扩展的药物配方至关重要.
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