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Review Article

可自由访问的化合物的化学数据库资源，可用于计算机药物开发

卷 26, 期 42, 2019

页: [7581 - 7597] 页: 17

弟呕挨: 10.2174/0929867325666180508100436

价格: $65

摘要

背景：计算机模拟药物发现已被证明是早期药物发现中牢固确立的关键组成部分。但是，该任务受到用于筛选的化合物数据库的数量和质量的限制。为了克服这些障碍，化合物的可自由访问的数据库资源近年来蓬勃发展。但是，如何选择合适的工具来处理这些可自由访问的数据库至关重要。据我们所知，这是对该问题的首次系统综述。 目的：本综述基于文献中六种可自由获取的化学数据库，对化学数据库存在的优缺点进行了分析和总结。 结果：提供了有关如何合理使用这些数据库以及在何种条件下合理使用的建议。还介绍了用于构建3D结构化学库的工具和过程。 结论：在这篇综述中，我们描述了可自由访问的化学数据库资源，用于计算机电子药物发现。特别地，用于建立化学数据库的化学信息似乎是药物设计减轻实验压力的诱人资源。

关键词: 在计算机，药物设计，化学数据库，目标发现，线索发现，程序坞。

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