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Development of PROTACs using computational approaches.

Jingxuan Ge1, Chang-Yu Hsieh2, Meijing Fang3

  • 1College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China; CarbonSilicon AI Technology Company Ltd, Hangzhou 310018, Zhejiang, China.

Trends in Pharmacological Sciences
|November 20, 2024
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Summary
This summary is machine-generated.

Computational tools accelerate the development of Proteolysis-targeting chimeras (PROTACs) for targeted protein degradation. This review highlights how in silico methods aid PROTAC design, predict activity, and address current challenges.

Keywords:
AIDDCADDMD simulationPROTAC designstructure modeling

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Area of Science:

  • Medicinal Chemistry
  • Computational Biology
  • Drug Discovery

Background:

  • Proteolysis-targeting chimeras (PROTACs) leverage the ubiquitin-proteasome system for targeted protein degradation.
  • Computational and artificial intelligence-driven drug design (CADD/AIDD) methods are increasingly vital in pharmaceutical research.

Purpose of the Study:

  • To systematically review the application of in silico tools in the design and development of PROTACs.
  • To emphasize the role of computational software in modeling PROTACs, predicting their activity, and guiding molecule design.

Main Methods:

  • Systematic literature review of computational and AI-driven methods in PROTAC drug design.
  • Analysis of how in silico tools model PROTAC structure and function.
  • Discussion of predictive capabilities for PROTAC activity and design assistance.

Main Results:

  • In silico tools are instrumental in modeling PROTAC action and structure.
  • Computational approaches can predict PROTAC activity and aid in molecule design.
  • Emerging research shows significant potential for these methods in PROTAC development.

Conclusions:

  • Computational strategies are crucial for advancing rational PROTAC design.
  • Addressing challenges like data limitations and druggability deviations is key for in silico PROTAC development.
  • These tools will likely reshape future PROTAC design strategies.