| Autor: |
Zhu, Zhengdan, Deng, Zhenfeng, Wang, Qinrui, Wang, Yuhang, Zhang, Duo, Xu, Ruihan, Guo, Lvjun, Wen, Han |
| Rok vydání: |
2022 |
| Předmět: |
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| Zdroj: |
Frontiers in Pharmacology. 13 |
| ISSN: |
1663-9812 |
| DOI: |
10.3389/fphar.2022.939555 |
| Popis: |
Ion channels are expressed in almost all living cells, controlling the in-and-out communications, making them ideal drug targets, especially for central nervous system diseases. However, owing to their dynamic nature and the presence of a membrane environment, ion channels remain difficult targets for the past decades. Recent advancement in cryo-electron microscopy and computational methods has shed light on this issue. An explosion in high-resolution ion channel structures paved way for structure-based rational drug design and the state-of-the-art simulation and machine learning techniques dramatically improved the efficiency and effectiveness of computer-aided drug design. Here we present an overview of how simulation and machine learning-based methods fundamentally changed the ion channel-related drug design at different levels, as well as the emerging trends in the field. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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