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基于图形生成模型的SARS-CoV-2主要蛋白酶抑制剂的药物效能预测.

Sarah Fadlallah1, Carme Julià1, Santiago García-Vallvé2

  • 1Research Group ASCLEPIUS: Smart Technology for Smart Healthcare, Departament d'Enginyeria Informàtica i Matemàtiques, Universitat Rovira i Virgili, 43007 Tarragona, Spain.

International journal of molecular sciences
|May 27, 2023
PubMed
概括

一种新的计算方法准确地预测了抑制SARS-CoV-2主要蛋白酶 (M-pro) 的候选药物的效力. 这种快速且具有成本效益的工具通过识别有前途的化合物进行进一步研究来帮助虚拟选.

关键词:
这就是SARS-CoV-2病毒.毒品 毒品 毒品 是一种药物.图形自动编码器 图形自动编码器图表 卷积网络 卷积网络图形回归回归是指图形的回归.分子描述器 分子描述器分子强度分子功效.神经网络的神经网络的神经网络预测 预测 预测 预测虚拟选 虚拟选 虚拟选

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