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<p>G protein-coupled receptors (GPCRs) are a prominent class of therapeutic targets for which structure-based drug discovery (SBDD) has traditionally been challenging to apply. However, recent artificial intelligence (AI)-powered breakthroughs have opened new avenues. Here, we discuss the impact of computational models on hit discovery and lead optimization for GPCRs. We also provide best practices for generating and validating predictive models for prospective use.</p>

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AI meets physics in computational structure-based drug discovery for GPCRs

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2025年7月3日

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  • Mayako Michino,
  • Jeremie Vendome,
  • Irina Kufareva

摘要

G protein-coupled receptors (GPCRs) are a prominent class of therapeutic targets for which structure-based drug discovery (SBDD) has traditionally been challenging to apply. However, recent artificial intelligence (AI)-powered breakthroughs have opened new avenues. Here, we discuss the impact of computational models on hit discovery and lead optimization for GPCRs. We also provide best practices for generating and validating predictive models for prospective use.