Computer-Aided Drug Design: An Update.
Computer-Aided Drug Design: An Update.
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DOI：
10.1007/978-1-0716-2855-3_7
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发表时间：
2023
影响因子：
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通讯作者：
Wenbo Yu;David J. Weber;Alexander D. MacKerell
中科院分区：
文献类型：
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作者：
Wenbo Yu;David J. Weber;Alexander D. MacKerell
计算机辅助药物设计 (CADD) 方法在理解配体-受体相互作用的基础知识和帮助药物化学家设计治疗方法方面发挥着越来越重要的作用。大约 5 年前，我们用一章专门概述了 CADD 方法，并介绍了典型的 CADD 协议，包括抗生素药物设计过程中经常使用的基于结构的药物设计 (SBDD) 和基于配体的药物设计 (LBDD) 方法。计算硬件和算法的进步以及新兴的 CADD 方法正在增强 CADD 在药物设计和开发中的准确性和能力。在本章中，我们对上一章进行了更新，重点介绍了我们实验室和其他同行的新 CADD 方法，这些方法可用于促进抗生素疗法的开发。
Computer-aided drug design (CADD) approaches are playing an increasingly important role in understanding the fundamentals of ligand-receptor interactions and helping medicinal chemists design therapeutics. About 5 years ago, we presented a chapter devoted to an overview of CADD methods and covered typical CADD protocols including structure-based drug design (SBDD) and ligand-based drug design (LBDD) approaches that were frequently used in the antibiotic drug design process. Advances in computational hardware and algorithms and emerging CADD methods are enhancing the accuracy and ability of CADD in drug design and development. In this chapter, an update to our previous chapter is provided with a focus on new CADD approaches from our laboratory and other peers that can be employed to facilitate the development of antibiotic therapeutics.