机器学习模型的开发和比较,用于从微针贴片的体外药物透率预测
Anuj A Biswas1, Madhukiran R Dhondale1, Maan Singh1
1Department of Pharmaceutical Engineering and Technology, Indian Institute of Technology (BHU), Varanasi, Uttar Pradesh, India.
概括
机器学习模型可以预测微针贴片中的药物释放,节省时间和资源. 投票回归模型在预测药物透方面表现出卓越的准确性,优于以前的方法.
科学领域:
- 药理学和制药学 药理学和制药学
- 生物医学工程 生物医学工程
- 数据科学数据科学数据科学
背景情况:
- 机器学习 (ML) 为优化药物输送系统开发提供了潜力.
- 在制造之前预测药物释放模式可以降低成本和实验时间.
- 微针贴片是一种先进的药物输送系统,需要准确的释放预测.
研究的目的:
- 开发和评估ML模型,用于预测微针贴片的体外药物释放和透.
- 为了比较堆叠回归器,人工神经网络 (ANN) 和投票回归器模型的性能.
- 评估预测药物透量与药物透率的准确性.
主要方法:
- 利用文献衍生数据集来训练和评估堆叠回归器,ANN和投票回归器模型.
- 使用R平方得分,RMSE和MAE进行模型性能比较.
- 为表现最佳的模型优化了超参数,并执行了交叉验证.
主要成果:
- 投票回归模型在药物透预测方面取得了最佳表现 (RMSE = 3.24),明显优于堆叠回归模型 (RMSE = 16.54) 和ANN (RMSE = 14).
- 通过预测百分比 (RMSE = 654.94) 预测透量比直接量预测 (RMSE = 669.69) 更准确.
- 所有开发的模型都大大超过了之前的模型 (RMSE = 4447.23).
结论:
- 机器学习,特别是投票回归模型,可以准确地预测微针贴片的药物透率.
- 开发的模型比现有方法有了显著的改进,促进了高效的微针贴片开发.
- 开发了一个网络应用程序,以使药物透的用户友好预测成为可能,展示了ML在药物输送系统中的实际应用.
相关概念视频
01:16Methods for Studying Drug Absorption: In vitro
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In vitro experiments are crucial for understanding the transport and absorption of drugs through biological materials. These studies employ varied methods such as the diffusion cell method, the everted sac technique, and the everted ring technique.
The diffusion cell method uses a two-compartment cell, including a donor compartment with the drug solution, which simulates the environment where the drug is applied, and a receptor compartment with a buffer solution, which simulates the environment...
The diffusion cell method uses a two-compartment cell, including a donor compartment with the drug solution, which simulates the environment where the drug is applied, and a receptor compartment with a buffer solution, which simulates the environment...
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01:09Methods for Studying Drug Absorption: In situ
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In situ experiments, such as the Doluisio method and Single-Pass Perfusion technique, provide critical insights into drug uptake by simulating in vivo conditions for drug absorption.
The Doluisio method involves perfusing a prepared segment of a rat's small intestine with a solution of radiolabeled drug and a non-absorbable marker. This helps to differentiate between absorbed and non-absorbed drug concentrations. The intestinal segment is connected at both ends using tubing and syringes,...
The Doluisio method involves perfusing a prepared segment of a rat's small intestine with a solution of radiolabeled drug and a non-absorbable marker. This helps to differentiate between absorbed and non-absorbed drug concentrations. The intestinal segment is connected at both ends using tubing and syringes,...
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00:57Physiological Pharmacokinetic Models: Blood Flow-Limited Versus Diffusion-Limited Models
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Physiological pharmacokinetic models, often called flow-limited or perfusion models, typically assume a swift drug distribution between tissue and venous blood, creating a rapid drug equilibrium. This premise is based on the idea that drug diffusion is extremely fast, and the cell membrane presents no barrier to drug permeation. In this scenario, where no drug binding occurs, the drug concentration in the tissue equals that of the venous blood leaving the tissue. This greatly simplifies the...
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01:26Pharmacokinetic Models: Comparison and Selection Criterion
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Physiological and compartmental models are valuable tools used in studying biological systems. These models rely on differential equations to maintain mass balance within the system, ensuring an accurate representation of the dynamic processes at play.
Physiological models take a detailed approach by considering specific molecular processes. They can predict drug distribution, metabolism, and elimination changes, providing a comprehensive understanding of how drugs interact with the body.
Physiological models take a detailed approach by considering specific molecular processes. They can predict drug distribution, metabolism, and elimination changes, providing a comprehensive understanding of how drugs interact with the body.
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01:14Model Approaches for Pharmacokinetic Data: Compartment Models
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Compartmental analysis is a widely adopted approach to characterizing drug pharmacokinetics. It uses compartment models that conceptualize the body as a collection of reversibly communicating compartments, each representing a group of tissues exhibiting similar drug distribution characteristics. The movement rate of the drug between these compartments is typically described by first-order kinetics.
Two primary types of compartment models are recognized: mammillary and catenary. The more...
Two primary types of compartment models are recognized: mammillary and catenary. The more...
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01:20Pharmacokinetic Models: Overview
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Pharmacokinetic models utilize mathematical analysis to achieve a detailed quantitative understanding of a drug's life cycle within the body. They are instrumental in simulating a drug's pharmacokinetic parameters, predicting drug concentrations over time, optimizing dosage regimens, linking concentrations with pharmacologic activity, and estimating potential toxicity.
There are three primary types of models: empirical, compartment, and physiological. Empirical models, with minimal...
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665