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English(EN) APEX: Approximate-but-exhaustive search for ultra-large combinatorial synthesis libraries

APEX协议可实现海量药物发现库的快速虚拟筛选

作者 PulseAugur 编辑部 · [1 个来源] ·

研究人员开发了APEX，一种用于高效搜索药物发现中使用的海量组合合成库（CSLs）的新型协议。APEX采用神经网络代理来预测化合物目标和约束，能够在不到一分钟的时间内，在消费级GPU上对包含数十亿化合物的库进行完全枚举。该方法能够精确检索近似的top-k集合，在准确性和运行时间方面均优于现有的虚拟筛选算法，并在一个超过1000万个化合物的基准库上得到了验证。 AI

影响 通过实现海量化学库的快速虚拟筛选，加速药物发现。

排序理由 该集群描述了一篇关于药物发现新型计算协议的最新研究论文。[lever_c_demoted from research: ic=1 ai=1.0]

在 arXiv cs.LG 阅读 →

AI 生成摘要 · Google Gemini · 来自 1 个来源。 我们如何撰写摘要 →

APEX协议可实现海量药物发现库的快速虚拟筛选

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该集群描述了一篇关于药物发现新型计算协议的最新研究论文。[lever_c_demoted from research: ic=1 ai=1.0]
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报道来源 [1]

  1. arXiv cs.LG TIER_1 English(EN) · Aryan Pedawi, Jordi Silvestre-Ryan, Bradley Worley, Darren J Hsu, Kushal S Shah, Elias Stehle, Jingrong Zhang, Izhar Wallach ·

    APEX：超大规模组合合成库的近似但详尽搜索

    arXiv:2510.24380v2 Announce Type: replace Abstract: Make-on-demand combinatorial synthesis libraries (CSLs) like Enamine REAL have significantly enabled drug discovery efforts. However, their large size presents a challenge for virtual screening, where the goal is to identify the…

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