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Updated: Sep 15, 2025

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

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ADME与药物相似性:通过药理动力学引导的多任务学习来丰富分子基础模型,用于药物相似性预测

Dongmin Bang1,2, Juyeon Kim3, Haerin Song4

  • 1Interdisciplinary Program in Bioinformatics, Seoul National University, Seoul, 08826, Republic of Korea.

Bioinformatics (Oxford, England)
|July 15, 2025
PubMed
概括

一个新的AI管道,ADME-DL,通过结合药理动力学因素来改善药物相似性预测. 这种方法增强了分子基础模型,以实现更快,更准确的药物发现候选人查.

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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.
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Mechanistic models, a category encompassing both physiological and compartmental modeling, differ from empirical models' approaches to incorporating known factors about the systems being modeled. Empirical models describe data with minimal assumptions, while mechanistic models aim to provide a robust description of available data by specifying assumptions and integrating known factors about the system. Compartmental analysis is a key example of a mechanistic model in pharmacokinetics and...
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