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Review Article

使用3D-QSAR，化学信息学和虚拟筛选方法对抗肿瘤药物进行合理的药物设计

卷 26, 期 21, 2019

页: [3874 - 3889] 页: 16

弟呕挨: 10.2174/0929867324666170712115411

价格: $65

摘要

背景：计算机辅助药物设计通过帮助命中识别，优化和评估，极大地加速了新型抗肿瘤药的开发。 结果：已开发出化学信息搜索，虚拟筛选，药效团建模，分子对接和动力学等计算方法，并将其用于解释生物活性分子的活性，设计新型药物，提高药物研究的成功率并降低药物的总成本。药物发现。相似性，搜索和虚拟筛选用于识别与感兴趣的药物靶标相互作用的可能性更高的分子，而其他计算方法则用于设计和评估具有增强活性和改善安全性的分子。 结论：在这篇综述中，描述了用于抗肿瘤药物合理药物设计的主要计算机技术，并提出了计算方法的最佳组合，以设计更有效的抗肿瘤药物。

关键词: 抗肿瘤药，药效团，QSAR，合理的药物设计，化学信息学，虚拟筛选，虚拟对接。

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