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English(EN) PocketVE: Stable and Property-Guided Structure-Based Drug Design with Variance-Exploding Diffusion

新的扩散模型推进了单目标和双目标基于结构的药物设计

作者 PulseAugur 编辑部 · [2 个来源] ·

研究人员开发了两种新的基于结构的药物设计扩散模型。PocketVE（在arXiv cs.LG上发表）是一个蛋白质-口袋条件框架，可增强单目标设计的分子属性引导和几何稳定性。FuseDiff（同样在arXiv cs.LG上详细介绍）专为双目标药物设计而开发，可联合生成配体和两个特定于口袋的结合姿态，同时保持对称性和拓扑一致性。 AI

影响 这些模型代表了人工智能驱动的药物发现的进步，有可能加速更有效和靶向性治疗药物的设计。

排序理由 两篇介绍用于药物设计的新型扩散模型的学术论文。

在 arXiv cs.LG 阅读 →

AI 生成摘要 · Google Gemini · 来自 2 个来源。 我们如何撰写摘要 →

新的扩散模型推进了单目标和双目标基于结构的药物设计

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两篇介绍用于药物设计的新型扩散模型的学术论文。
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报道来源 [2]

  1. arXiv cs.LG TIER_1 English(EN) · Peining Zhang, Jinbo Bi ·

    PocketVE：基于方差爆炸扩散的稳定且受属性引导的基于结构的药物设计

    arXiv:2609.08101v1 Announce Type: cross Abstract: Protein-conditioned 3D molecule generation is a central challenge in structure-based drug design, requiring a balance between pocket compatibility, molecular properties, and physical geometry. We propose \textbf{PocketVE}, a prote…

  2. arXiv cs.LG TIER_1 English(EN) · Jianliang Wu, Anjie Qiao, Zhen Wang, Zhewei Wei, Sheng Chen ·

    FuseDiff：保持对称性的联合扩散用于双目标基于结构的药物设计

    arXiv:2603.05567v2 Announce Type: replace Abstract: Dual-target structure-based drug design aims to generate a single ligand together with two pocket-specific binding poses, each compatible with a corresponding target pocket, enabling polypharmacological therapies with improved e…

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