开发高斯过程回归,拉索回归和努支持向量回归模型,用于预测在超临界CO2中埃克塞梅斯坦的可溶性
Jawza A Almutairi1, Thamir Malik2,3
1Department of Pharmaceutical Sciences, College of Pharmacy, Princess Nourah bint Abdulrahman University, P.O. Box 84428, 11671, Riyadh, Saudi Arabia. Jaalmutairi@pnu.edu.sa.
Scientific reports
|December 8, 2025
概括
高斯过程回归准确地预测药物在超临界二氧化碳 (scCO2) 中的溶解性,优于其他机器学习模型. 这一进步有助于优化制药配方和药物输送系统.
科学领域:
- 制药科学 制药科学
- 计算化学计算化学
- 化学工程是化学工程的重要组成部分.
背景情况:
- 在超临界二氧化碳 (scCO2) 中准确的药物溶解性预测对于药物配方至关重要.
- 埃克塞梅斯坦 (EXE) 是一种水溶性较差的抗癌药物,需要优化输送系统.
研究的目的:
- 为了比较拉索回归,高斯过程回归 (GPR) 和Nu-Support Vector Regression (Nu-SVR) 在scCO2.中预测EXE溶解度.
- 为此预测任务确定最有效的机器学习模型.
主要方法:
- 使用了45个EXE在scCO2中的溶解度实验测量的数据集.
- 训练并验证了使用温度和压力作为输入变量的三个回归模型 (Lasso,GPR,Nu-SVR).
- 使用R2,RMSE,MAE,AARD%,决策面和观察与预测图表评估模型性能.
主要成果:
- 高斯过程回归 (GPR) 实现了卓越的预测性能,R2为0.996.996.
- 在预测EXE溶解度方面,GPR显著优于拉索回归和Nu-SVR.
- 压力被确定为对溶解度最有影响的因素,其次是温度.
结论:
- GPR是一种非常准确和可靠的模型,用于预测scCO2中的药物溶解度.
- 开发的 GPR 模型可以支持 scCO2 辅助药物配方过程的优化.
- 这项研究强调了机器学习在超临界流体应用中的制药过程建模中的实用性.
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