English(EN) h-MINT: Modeling Pocket-Ligand Binding with Hierarchical Molecular Interaction Network

新的h-MINT模型改进了药物发现中的结合亲和力预测

作者 PulseAugur 编辑部 · [1 个来源] · 2026-04-28 04:00

研究人员开发了h-MINT，一种新颖的分层分子相互作用网络，旨在通过更好地表示分子片段来改进药物发现。该方法使用OverlapBPE标记化方法，允许片段重叠并捕获比传统原子级图更丰富的化学背景。h-MINT模型有效地模拟了原子和片段两个层面的相互作用，从而显著提高了结合亲和力预测和虚拟筛选的准确性。 AI

影响增强了药物发现的分子表示，有望加速新治疗化合物的识别。

排序理由这是一篇详细介绍用于分子相互作用预测的新模型的学术论文。

在 arXiv cs.LG 阅读 →

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报道来源 [1]

arXiv cs.LG TIER_1 English(EN) · Yanru Qu, Yijie Zhang, Wenjuan Tan, Xiangzhe Kong, Xiangxin Zhou, Chaoran Cheng, Mathieu Blanchette, Jiaxuan You, Ge Liu · 2026-04-28 04:00

h-MINT：使用分层分子相互作用网络对口袋-配体结合进行建模

arXiv:2604.23134v1 Announce Type: new Abstract: Accurate molecular representations are critical for drug discovery, and a central challenge lies in capturing the chemical environment of molecular fragments, as key interactions, such as H-bond and {\pi} stacking, occur only under …

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报道来源 [1]

h-MINT：使用分层分子相互作用网络对口袋-配体结合进行建模

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