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通过深度学习 in-silico 药物设计方法,重新审视甲基和光甲基15 基于图书馆的衍生品

Farhan Siddique1,2, Ahmar Anwaar3, Maryam Bashir2,4

  • 1School of Pharmaceutical Science and Technology, Tianjin University, Tianjin, China.

Frontiers in chemistry
|April 5, 2024
PubMed
概括

计算方法通过选甲醇酸衍生物与二叶酸减少酶标对抗,确定了新型抗癌药物候选者. 有前途的化合物显示出良好的口服生物可用性和低毒性,需要进一步实验验证用于癌症治疗.

关键词:
在QSAR中使用QSAR.深度学习是一种深度学习.密度函数理论密度函数理论双叶酸减少酶是什么分子动力学分子动力学虚拟选是虚拟的选.

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