用机器学习和优化器对压力和温度对超临界CO2中药物溶解度的影响进行计算分析
Ahmad J Obaidullah1, Wael A Mahdi2, Adel Alhowyan3
1Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh, 11451, Saudi Arabia. aobaidullah@ksu.edu.sa.
机器学习可以准确地预测制药制造参数. 通过使用超临界流体,AdaBoost-KNN模型提高了Letrozole的溶解性预测,在连续制造中实现了高精度.
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:
- 通过设计 (QbD) 的质量原则推动制药行业走向连续制造.
- 先进的计算模型和分析技术对于这一转型至关重要.
- 超临界流体 (SCF) 在纳米化和先进制药制造中为粒子生成提供了新的机会.
研究的目的:
- 为了评估在不同温度和压力条件下莱特醇的溶解性.
- 应用和比较机器学习模型来预测可溶性.
- 为了优化这些模型,使用金优化算法 (GEOA).
主要方法:
- 使用K-最近邻居 (KNN),AdaBoost-KNN和Bagging-KNN机器学习模型.
- 采用金优化算法 (GEOA) 进行超参数调整和模型优化.
- 使用关键指标评估模型性能,包括R平方得分.
主要成果:
- 获得了高的R平方得分:KNN的0.9907,AdaBoost-KNN的0.9945,袋装-KNN的0.9938.
- 而AdaBoost-KNN模型显示出最高的预测准确度.
- 优化模型显示温度,压力和莱特醇溶解度之间存在强烈的相关性.
结论:
- 机器学习,特别是像AdaBoost-KNN这样的组合方法,对于预测制药过程中的可溶性是有效的.
- 基于SCF的优化可溶性预测支持先进的制造和纳米化策略.
- 这种方法与强大的连续制药制造的QbD原则保持一致.
更多相关视频
09:05Supercritical Nitrogen Processing for the Purification of Reactive Porous Materials
Published on: May 15, 2015
10:06Microfluidic Fabrication Techniques for High-Pressure Testing of Microscale Supercritical CO2 Foam Transport in Fractured Unconventional Reservoirs
Published on: July 2, 2020
相关概念视频
Factors Affecting Solubility
Physical Properties Affecting Solubility
As for any solution, the solubility of a gas in a liquid is affected by the attractive intermolecular forces between solute and solvent species. Unlike solid and liquid solutes, however, there is no solute-solute intermolecular attraction to overcome when a gaseous solute dissolves in a liquid solvent since the atoms or molecules comprising a gas are far separated and experience negligible interactions. Consequently, solute-solvent interactions are the sole...
Supercritical Fluid Chromatography
SFC utilizes a supercritical fluid mobile phase,...
Solubility
A solution is a homogeneous mixture composed of a solvent, the major component, and a solute, the minor component. The physical state of a solution—solid, liquid, or gas—is typically the same as that of the solvent. Solute concentrations are often described with qualitative terms such as dilute (of relatively low concentration) and concentrated (of relatively high concentration).
In a solution, the solute particles (molecules,...
Bioavailability Enhancement: Drug Solubility Enhancement
Factors Affecting Dissolution: Drug Permeability, Stability and Stereochemistry
