Chem Biol Drug Des. 2012 Mar;79(3):353-9. doi: 10.1111/j.1747-0285.2011.01299.x.
Neuraminidase (NA) is a major glycoprotein of influenza virus which is essential for viral infection. It offers a potential target for antiviral drug development. To develop potent NA inhibitors, pharmacophore models were generated by genetic algorithm with linear assignment for hypermolecular alignment of data sets. 3D-QSAR studies were carried out on 49 molecules. Both comparative molecular field analysis (q(2) = 0.720 and r(2) = 0.947) and comparative molecular similarity indices analysis (q(2) = 0.644 and r(2) = 0.885) yielded reasonable results. A preliminary pharmacokinetic profile of these neuraminidase inhibitors was predicted using Volsurf module.
神经氨酸酶（NA）是流感病毒的主要糖蛋白，对病毒感染至关重要。它为抗病毒药物的开发提供了一个潜在的靶点。为了开发有效的 NA 抑制剂，通过遗传算法与超分子数据集的线性分配生成药效团模型。对 49 个分子进行了 3D-QSAR 研究。比较分子场分析（q（2）= 0.720，r（2）= 0.947）和比较分子相似性指数分析（q（2）= 0.644，r（2）= 0.885）都得到了合理的结果。使用 Volsurf 模块对这些神经氨酸酶抑制剂进行了初步的药代动力学预测。
