Rational Proteolysis Targeting Chimera Design Driven by Molecular Modeling and Machine Learning
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Wiley Open Access
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| Natura: | Artículo Open Access |
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Wiley
2025
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| _version_ | 1867013796965384192 |
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| author | Shuoyan Tan Zhenglu Chen Ruiqiang Lu Huanxiang Liu Xiaojun Yao |
| author_facet | Shuoyan Tan Zhenglu Chen Ruiqiang Lu Huanxiang Liu Xiaojun Yao Shuoyan Tan Zhenglu Chen Ruiqiang Lu Huanxiang Liu Xiaojun Yao |
| collection | Wiley Open Access |
| contents | Rational Proteolysis Targeting Chimera Design Driven by Molecular Modeling and Machine Learning Shuoyan Tan Zhenglu Chen Ruiqiang Lu Huanxiang Liu Xiaojun Yao WIREs Computational Molecular Science ABSTRACTProteolysis targeting chimera (PROTAC) induces specific protein degradation through the ubiquitin–proteasome system and offers significant advantages over small molecule drugs. They are emerging as a promising avenue, particularly in targeting previously “undruggable” targets. Traditional PROTACs have been discovered through large‐scale experimental screening. Extensive research efforts have been focused on unraveling the biological and pharmacological functions of PROTACs, with significant strides made toward transitioning from empirical discovery to rational, structure‐based design strategies. This review provides an overview of recent representative computer‐aided drug design studies focused on PROTACs. We highlight how the utilization of the targeted protein degradation database, molecular modeling techniques, machine learning algorithms, and computational methods contributes to facilitating PROTAC discovery. Furthermore, we conclude the achievements in the PROTAC field and explore challenges and future directions. We aim to offer insights and references for future computational studies and the rational design of PROTACs. 10.1002/wcms.70013 http://onlinelibrary.wiley.com/termsAndConditions#vor |
| doi_str_mv | 10.1002/wcms.70013 |
| format | Artículo Open Access |
| id | wiley_oa_10_1002_wcms_70013 |
| institution | Wiley Open Access |
| license_str_mv | http://onlinelibrary.wiley.com/termsAndConditions#vor |
| publishDate | 2025 |
| publisher | Wiley |
| record_format | wiley_oa |
| spellingShingle | Rational Proteolysis Targeting Chimera Design Driven by Molecular Modeling and Machine Learning Shuoyan Tan Zhenglu Chen Ruiqiang Lu Huanxiang Liu Xiaojun Yao WIREs Computational Molecular Science Rational Proteolysis Targeting Chimera Design Driven by Molecular Modeling and Machine Learning Shuoyan Tan Zhenglu Chen Ruiqiang Lu Huanxiang Liu Xiaojun Yao WIREs Computational Molecular Science ABSTRACTProteolysis targeting chimera (PROTAC) induces specific protein degradation through the ubiquitin–proteasome system and offers significant advantages over small molecule drugs. They are emerging as a promising avenue, particularly in targeting previously “undruggable” targets. Traditional PROTACs have been discovered through large‐scale experimental screening. Extensive research efforts have been focused on unraveling the biological and pharmacological functions of PROTACs, with significant strides made toward transitioning from empirical discovery to rational, structure‐based design strategies. This review provides an overview of recent representative computer‐aided drug design studies focused on PROTACs. We highlight how the utilization of the targeted protein degradation database, molecular modeling techniques, machine learning algorithms, and computational methods contributes to facilitating PROTAC discovery. Furthermore, we conclude the achievements in the PROTAC field and explore challenges and future directions. We aim to offer insights and references for future computational studies and the rational design of PROTACs. 10.1002/wcms.70013 http://onlinelibrary.wiley.com/termsAndConditions#vor |
| title | Rational Proteolysis Targeting Chimera Design Driven by Molecular Modeling and Machine Learning |
| topic | WIREs Computational Molecular Science |
| url | https://wires.onlinelibrary.wiley.com/doi/10.1002/wcms.70013 |