药物发现中硅学研究的重要性

Miah Roney, Mohd Fadhlizil Fasihi Mohd Aluwi
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引用次数: 0

摘要

在药物开发过程中,硅内研究的应用日益广泛。药物发现和开发的各个方面,如虚拟配体筛选和剖析、靶点和先导物的发现以及化合物库的创建,都是通过计算方法模拟进行的。数据库、药理学、同源模型、定量结构-活性联系、机器学习、数据挖掘、网络分析工具和基于计算机的数据分析工具都是硅学技术的实例。这些技术大多与体外数据结合使用,通过深入了解新化合物在吸收、分布、代谢和排泄方面的特点,建立有助于识别和改进新化合物的模型。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
The importance of in-silico studies in drug discovery

The use of in-silico research in drug development is growing. Aspects of drug discovery and development, such as virtual ligand screening and profiling, target and lead finding, and compound library creation, are simulated by computational approaches. Databases, pharmacophores, homology models, quantitative structure–activity connections, machine learning, data mining, network analysis tools, and computer-based data analysis tools are examples of in-silico techniques. These techniques are mostly applied in conjunction with the production of in vitro data to build models that facilitate the identification and refinement of new compounds by providing insight into their features related to absorption, distribution, metabolism, and excretion.

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