相关实验视频

Updated: Jun 9, 2025

Combining Human Organoids and Organ-on-a-Chip Technology to Model Intestinal Region-Specific Functionality

Combining Human Organoids and Organ-on-a-Chip Technology to Model Intestinal Region-Specific Functionality

Published on: May 5, 2022

整合 (深度) 机器学习和化学信息学来预测人类小分子的肠道吸收

Orchid Baruah¹, Upashya Parasar¹, Anirban Borphukan¹

¹Department of Information Technology, The Assam Kaziranga University, Jorhat, Assam 785006, India.

Computational biology and chemistry

|October 31, 2024

概括

预测药物吸收是口服药物输送的关键. 这项研究开发了机器学习模型,以准确预测人类肠道吸收,改善了新药候选药物的口服生物利用率预测.

科学领域:

药理学药理学是指药理学的学科.
计算化学的计算化学
药物发现药物发现药物发现

背景情况:

口服是药物管理中最喜欢的途径,使口服生物可用性成为药物开发中的关键因素.
人体肠道吸收 (HIA) 是口服生物可用性的关键决定因素,需要准确的预测方法.
开发可靠的HIA预测模型可以显著简化药物发现和开发过程.

研究的目的:

开发和评估机器学习和深度学习模型,用于预测HIA中的药物透性.
建立可靠的计算工具,用于评估药物开发早期口服生物可用性潜力.
为培训和验证HIA的预测模型策划一个全面的数据集.

主要方法:

为了培训和验证,编制了2648种化合物的数据集.
使用工程分子描述器训练了五个机器学习算法 (包括随机森林和LightGBM).
两种深度学习模型,图形卷积神经网络 (GCNN) 和图形注意网络 (GAT),是使用自动特征提取来开发的.

主要成果:

随机森林在测试组实现了87.71%的准确性,在外部验证组实现了81.43%.
在测试组件中,LightGBM的准确度达到86.04%,在外部验证组件中达到77.30%.
在GCNN和GAT模型中,测试套件的准确率分别为77.69%和78.58%,外部验证套件的准确率分别为79.29%和79.42%.

结论:

机器学习模型,特别是随机森林和LightGBM,在预测HIA药物透性方面表现出高准确性.
深度学习模型 (GCNN,GAT) 也为HIA提供了有价值的预测能力.
开发的模型和数据集在GitHub上可用,可以帮助选口服药物,以提高药物发现效率.

关键词:

化学信息学化学信息学深度学习是一种深度学习.可解释的人工智能人的肠道吸收人体肠道吸收机器学习机器学习

更多相关视频

Important Endpoints and Proliferative Markers to Assess Small Intestinal Injury and Adaptation using a Mouse Model of Chemotherapy-Induced Mucositis

Important Endpoints and Proliferative Markers to Assess Small Intestinal Injury and Adaptation using a Mouse Model of Chemotherapy-Induced Mucositis

Published on: May 12, 2019

Author Spotlight: Investigating the Effects of Compounds on Intestinal Tissue Using 3D Human Cell Line Models

Author Spotlight: Investigating the Effects of Compounds on Intestinal Tissue Using 3D Human Cell Line Models

Published on: September 1, 2023

相关概念视频

Methods for Studying Drug Absorption: In vitro

Methods for Studying Drug Absorption: In vitro

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...

Methods for Studying Drug Absorption: In situ

Methods for Studying Drug Absorption: In situ

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,...

Factors Influencing Drug Absorption: Anatomical Parameters

Factors Influencing Drug Absorption: Anatomical Parameters

Drug absorption involves the movement of drugs from the point of administration into the systemic circulation. Initially, Gastrointestinal (GI) motility propels the drug through the digestive tract and into the stomach. However, the stomach's high acidity and limited surface area restrict its role in drug absorption for most drugs. The drug then moves from the stomach to the small intestine via gastric emptying, which can be slowed by various factors, including interactions with other...

Drug Absorption: Factors Affecting GI Absorption

Drug Absorption: Factors Affecting GI Absorption

The process of oral drug absorption can be influenced by several factors. Weakly acidic drugs tend to be absorbed more readily from the stomach due to their nonionized state. However, absorption may be less efficient in the upper intestine, where drugs are often ionized. Interestingly, despite the stomach's apparent advantage for drug absorption, its mucous layer can hinder diffusion. Its surface area is also smaller than the intestine's, which can further slow down the absorption rate.

Factors Influencing Drug Absorption: Physicochemical Parameters

Factors Influencing Drug Absorption: Physicochemical Parameters

The physicochemical characteristics of drugs play a crucial role in formulating stable and bioavailable drug products. The solubility of a drug, governed by the varying pH along the GI tract and its dissociation constant (pKa), is pivotal in determining its ionization state and absorption rate. Notably, weak acids and bases remain unionized and are absorbed more rapidly.
Enhanced drug absorption can be achieved by reducing particle sizes and increasing surface areas, thereby facilitating...

Drug Absorption: Overview

Drug Absorption: Overview

The process of drug absorption signifies the transition of a drug from its site of administration into the plasma. This process is influenced by various factors, including the route of administration, the anatomy of the absorption site, the mechanism of absorption, gut motility, and the drug's physicochemical properties.
When drugs are injected intravenously, they directly enter the systemic circulation. Alternatively, orally administered drugs navigate through the gastrointestinal (GI)...