应用机器学习方法来估计某些固体药物的可溶性在超临界CO2中
Zahra Bahrami1, Fatemeh Bashipour2, Alireza Baghban3
1Faculty of Petroleum and Chemical Engineering, Razi University, Kermanshah, 67149-67346, Iran.
Scientific reports
|February 12, 2025
概括
人工智能模型准确地估计了在超临界二氧化碳 (SC-CO2) 中的固体药物溶解度. 适应性神经模糊推理系统 (ANFIS) 模型表现出卓越的性能,将分子重量确定为关键因素.
科学领域:
- 化学工程是化学工程的重要组成部分.
- 计算化学的计算化学
- 制药科学 制药科学
背景情况:
- 在超临界二氧化碳 (SC-CO2) 中对固体药物 (SDs) 准确的溶解度数据对于相关技术至关重要.
- 传统的溶解度估计方法可能耗时且资源密集.
- 开发预测模型对于优化涉及SC-CO2和药物配方的流程至关重要.
研究的目的:
- 开发和比较人工智能模型 (AIM) 用于估计固体药物在SC-CO2中的溶解度.
- 确定影响SC-CO2.2中药物溶解性的关键参数.
- 与传统方法相比,评估AIM的准确性和性能.
主要方法:
- 编制了一个包含1816个数据集的综合数据库,包括操作条件 (温度,压力) 和药物特性 (分子量,点).
- 基因表达编程 (GEP) 和自适应神经模糊推断系统 (ANFIS) 被用作AIM.
- 用R2,RMSE,MAE和AARD%等统计参数进行模型性能评估,用于培训和验证.
主要成果:
- 与GEP模型相比,ANFIS模型在估计SC-CO2中的SD溶解度方面表现优越.
- 优化的ANFIS模型实现了高精度,R2值为0.991 (训练) 和0.990 (验证).
- 灵敏度分析表明,分子量 (MW_SDs) 对溶解度的影响最大,其次是压力 (P),点 (MP_SDs) 和温度 (T).
结论:
- AIMs,特别是ANFIS模型,提供了一个非常准确和可靠的方法来预测固体药物在SC-CO2中的溶解度.
- 固体药物的分子量被确定为准确的溶解度建模的关键因素.
- 在本应用中,AIM显示了与以前的半经验模型相比,具有更高准确性的潜力.
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