通过机器学习和雨水优化算法的开发,在超临界溶剂中的 Glibenclamide 溶解度与压力和温度相比
Hadil Faris Alotaibi1, Chou-Yi Hsu2, Fadhil Faez Sead3,4
1Department of Pharmaceutical Sciences, College of Pharmacy, Princess Nourah Bint AbdulRahman University, 11671, Riyadh, Saudi Arabia. Hfalotaibi@pnu.edu.sa.
Scientific reports
|January 6, 2026
概括
机器学习模型准确地预测了glibenclamide的溶解度和超临界CO2密度. 多项式内核回归 (PKR) 模型,通过雨优化算法 (ROA) 进行优化,为制药加工提供了强大的工具.
科学领域:
- 计算化学和材料科学.
- 人工智能在制药科学中的应用.
背景情况:
- 甲基胺溶解度和超临界CO2密度是制药加工中的关键参数.
- 需要准确的预测模型来优化这些过程.
研究的目的:
- 开发和比较机器学习模型,以预测格利本克拉米德的溶解度和超临界CO2密度.
- 为了确定这些预测最准确的模型.
主要方法:
- 使用了三种回归技术:多项式内核回归 (PKR),加权最小平方 (WLS) 和梯度增强树 (GBT).
- 这些模型的超参数使用雨优化算法 (ROA) 进行了优化.
主要成果:
- 在基因基因分析中,Glibenclamide可溶性预测 (R2 = 0.98689) 和超临界CO2密度预测 (R2 = 0.98169) 中,PKR获得了最高的准确性.
- GBT表现出具有竞争力的性能,而WLS表现出适度的准确性.
- 与以前的方法相比,PKR-ROA框架提供了更好的预测能力.
结论:
- 开发的PKR-ROA模型是一个非常准确的计算工具,用于预测格利本克莱米德的溶解度和超临界CO2密度.
- 这种方法可以显著帮助优化利用超临界CO2的制药工艺.
相关概念视频
Freezing Point Depression and Boiling Point Elevation
39.4K
Boiling Point Elevation
The boiling point of a liquid is the temperature at which its vapor pressure is equal to ambient atmospheric pressure. Since the vapor pressure of a solution is lowered due to the presence of nonvolatile solutes, it stands to reason that the solution’s boiling point will subsequently be increased. Vapor pressure increases with temperature, and so a solution will require a higher temperature than will pure solvent to achieve any given vapor pressure, including one...
The boiling point of a liquid is the temperature at which its vapor pressure is equal to ambient atmospheric pressure. Since the vapor pressure of a solution is lowered due to the presence of nonvolatile solutes, it stands to reason that the solution’s boiling point will subsequently be increased. Vapor pressure increases with temperature, and so a solution will require a higher temperature than will pure solvent to achieve any given vapor pressure, including one...
39.4K
Factors Affecting Solubility
36.6K
Compared with pure water, the solubility of an ionic compound is less in aqueous solutions containing a common ion (one also produced by dissolution of the ionic compound). This is an example of a phenomenon known as the common ion effect, which is a consequence of the law of mass action that may be explained using Le Chȃtelier’s principle. Consider the dissolution of silver iodide:
36.6K
Supercritical Fluid Chromatography
846
Supercritical fluid chromatography (SFC) provides a beneficial substitute for gas chromatography (GC) and liquid chromatography (LC) for certain samples because it merges the top attributes of both techniques. SFC allows the separation and analysis of compounds that GC or LC does not easily manage. These compounds are traditionally nonvolatile or thermally unstable, making GC unsuitable and lacking functional groups required for HPLC analysis.
SFC utilizes a supercritical fluid mobile phase,...
SFC utilizes a supercritical fluid mobile phase,...
846
Clausius-Clapeyron Equation
62.4K
The equilibrium between a liquid and its vapor depends on the temperature of the system; a rise in temperature causes a corresponding rise in the vapor pressure of its liquid. The Clausius-Clapeyron equation gives the quantitative relation between a substance’s vapor pressure (P) and its temperature (T); it predicts the rate at which vapor pressure increases per unit increase in temperature.
62.4K
Bioavailability Enhancement: Drug Solubility Enhancement
212
Body:Bioavailability is a critical factor in determining a drug's effectiveness. It refers to the proportion of a drug that enters the circulation when introduced into the body and is, as a result, able to have an active effect. Enhancing bioavailability is essential for drugs with poor solubility, as it can significantly impact their therapeutic efficacy. Various methods are employed to increase the solubility of drugs, thereby enhancing their bioavailability.Micronization and nanonization are...
212
Vapor Pressure Lowering
30.6K
The equilibrium vapor pressure of a liquid is the pressure exerted by its gaseous phase when vaporization and condensation are occurring at equal rates:
30.6K


