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Updated: May 17, 2025

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EnGCI:通过大型分子模型和KAN网络增强GPCR化合物相互作用预测

Weihao Liu1, Xiaoli Li1, Bo Hang1

  • 1Computer School, Hubei University of Arts and Science, Longzhong Road, Xiangyang, 441053, Hubei, China.

BMC biology
|May 15, 2025
PubMed
概括

新型深度学习模型EnGCI通过整合两个模块来增强GPCR化合物相互作用预测,这些模块从头开始学习分子特征,并利用预训练的大分子模型. 这种方法显著提高了药物发现应用的准确性.

关键词:
预测GPCR-化合物相互作用的预测.图形异态网络的图形同态.科尔摩戈罗夫-阿诺德网络大分子模型的大分子模型

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