机器学习分析里瓦罗克萨班在混合溶剂中的溶解度,用于制药结晶
Mohammed Alqarni1, Ali Alqarni2
1Department of Pharmaceutical Chemistry, College of Pharmacy, Taif University, P.O. Box 11099, 21944, Taif, Saudi Arabia. m.aalqarni@tu.edu.sa.
Scientific reports
|January 17, 2025
概括
机器学习使用光梯度增强 (LGB) 准确预测里瓦罗克萨班溶解度. 通过水母优化器 (JO) 优化的LGB模型为配方开发和溶剂选择提供了卓越的准确性.
科学领域:
- 计算化学的计算化学
- 制药科学 制药科学
- 机器学习应用 机器学习应用
背景情况:
- 准确预测药物溶解度对于制药配方和开发至关重要.
- 传统的溶解度测定方法可能耗时且资源密集.
- 机器学习为加速可溶性预测提供了一个有前途的方法.
研究的目的:
- 开发和评估用于预测二元溶剂混合物里瓦洛克萨班溶解性的机器学习模型.
- 根据温度,质量分数和溶剂类型确定最佳的机器学习模型,以准确地预测可溶性.
- 为优化溶剂选择和配方策略提供见解.
主要方法:
- 使用了250多个数据点的数据集来测量里瓦洛克萨班的溶解度.
- 使用一次热编码来表示溶剂类型.
- 比较梯度增强 (GB),光梯度增强 (LGB),额外树木 (ET) 和随机森林 (RF) 模型,通过水母优化器 (JO) 进行超参数调整.
主要成果:
- 光梯度增强 (LGB) 模型表现出卓越的性能,在测试组中获得0.988的R2.
- LGB的误差率很低 (RMSE:9.1284E-05,MAE:5.85322E-05),在预测准确性和通用性方面表现优于其他模型.
- 该模型成功地预测了二甲+甲醇混合物中的最大可溶性条件 (305.76 K,0.753质量分数).
结论:
- 光梯度增强 (LGB) 模型对于预测二元溶剂系统中的里瓦罗克萨班溶解度非常有效.
- 开发的模型为溶剂选择提供了宝贵的见解,并可以帮助优化实验规划.
- 这项研究强调了机器学习,特别是LGB在加速制药配方研究方面的潜力.
更多相关视频
相关概念视频
Recrystallization: Solid–Solution Equilibria
1.0K
Recrystallization is a purification technique used to separate impurities from solid compounds. In this technique, no chemical reactions occur. Instead, it exploits physical properties only, specifically, the solubility differences between the desired compound and impurities, either at a single temperature or at different temperatures, and under other selected conditions. The solid-solution equilibrium (solubility equilibrium) of each component in the solution represents a binary phase...
1.0K
Factors Affecting Dissolution: Polymorphism, Amorphism and Pseudopolymorphism
281
Polymorphism refers to the existence of a drug substance in multiple crystalline forms, known as polymorphs. Recently, this term has been expanded to include solvates (forms containing a solvent), amorphous forms (non-crystalline forms), and desolvated solvates (forms from which the solvent has been removed).
Some polymorphic crystals possess lower aqueous solubility than their amorphous counterparts, leading to incomplete absorption. For instance, the oral suspension of Chloramphenicol, which...
Some polymorphic crystals possess lower aqueous solubility than their amorphous counterparts, leading to incomplete absorption. For instance, the oral suspension of Chloramphenicol, which...
281
Solution Formation
31.2K
There is no one solvent that can dissolve every type of solute. Some substances that readily dissolve in a certain solvent might be insoluble in a different solvent. A simple way to predict which substances dissolve in which solvent is the phrase "like dissolves like". This means that polar substances, such as salt and sugar, dissolve in a polar substance like water. In contrast, non-polar substances are more soluble in non-polar solvents such as carbon tetrachloride.
This selective...
This selective...
31.2K
Theories of Dissolution: The Danckwerts' Model and Interfacial Barrier Model
268
Various dissolution theories provide insight into the factors that influence the dissolution rate. Danckwerts' Model suggests that turbulence, rather than a stagnant layer, characterizes the dissolution medium at the solid-liquid interface. In this model, the agitated solvent contains macroscopic packets that move to the interface via eddy currents, facilitating the absorption and delivery of the drug to the bulk solution. The regular replenishment of solvent packets maintains the...
268
Factors Influencing Drug Absorption: Drug Dissolution
403
The pharmacokinetic journey of drugs from solid oral dosage forms into systemic circulation is multifaceted. It begins with disintegration, a prerequisite ensuring a solid dosage form's subdivision into minute particles. Dissolution occurs next as these granulated entities solubilize in gastrointestinal fluids. This solubilization is crucial for the succeeding stage, permeation, which describes the traversal of the drug across the intestinal membrane and its subsequent entry into the blood...
403
Factors Influencing Drug Absorption: Pharmaceutical Parameters
113
Solid dosage forms such as tablets and capsules undergo rigorous manufacturing processes to ensure stability and effectiveness. Their dissolution and absorption properties are influenced significantly by the choice of excipients (inactive ingredients that serve various roles in the formulation), and the methodology applied during production. The manufacturing parameters, such as compression force and granulation techniques, significantly affect dissolution rates. Elevated compression forces...
113


