Rational Proteolysis Targeting Chimera Design Driven by Molecular Modeling and Machine Learning DOI
Shuoyan Tan, Zhuo Chen, Ruiqiang Lu

и другие.

Wiley Interdisciplinary Reviews Computational Molecular Science, Год журнала: 2025, Номер 15(2)

Опубликована: Март 1, 2025

ABSTRACT Proteolysis 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 previously “undruggable” targets. Traditional PROTACs have been discovered large‐scale experimental screening. Extensive research efforts focused on unraveling biological pharmacological functions of PROTACs, with strides made toward transitioning from empirical discovery to rational, structure‐based design strategies. This review provides an overview recent representative computer‐aided drug studies PROTACs. We highlight how utilization targeted database, molecular modeling techniques, machine learning algorithms, computational methods contributes facilitating PROTAC discovery. Furthermore, we conclude achievements field explore challenges future directions. aim offer insights references for rational

Язык: Английский

Rational Proteolysis Targeting Chimera Design Driven by Molecular Modeling and Machine Learning DOI
Shuoyan Tan, Zhuo Chen, Ruiqiang Lu

и другие.

Wiley Interdisciplinary Reviews Computational Molecular Science, Год журнала: 2025, Номер 15(2)

Опубликована: Март 1, 2025

ABSTRACT Proteolysis 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 previously “undruggable” targets. Traditional PROTACs have been discovered large‐scale experimental screening. Extensive research efforts focused on unraveling biological pharmacological functions of PROTACs, with strides made toward transitioning from empirical discovery to rational, structure‐based design strategies. This review provides an overview recent representative computer‐aided drug studies PROTACs. We highlight how utilization targeted database, molecular modeling techniques, machine learning algorithms, computational methods contributes facilitating PROTAC discovery. Furthermore, we conclude achievements field explore challenges future directions. aim offer insights references for rational

Язык: Английский

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