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Updated: Sep 12, 2025

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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通过将生成AI与基于物理的积极学习框架合并,优化药物设计

Isaac Filella-Merce1, Alexis Molina2, Lucía Díaz2

  • 1Barcelona Supercomputing Center (BSC), Barcelona, Spain.

Communications chemistry
|August 8, 2025
PubMed
概括

用积极学习来增强药物发现的生成模型. 这个工作流成功地设计了具有高预测亲和力和合成可访问性的新型分子,用于CDK2和KRAS目标.

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