化学图书馆空间:定义和DNA编码图书馆比较 案例研究
Regina Pikalyova1, Yuliana Zabolotna1, Dragos Horvath1
1Laboratory of Chemoinformatics, University of Strasbourg, 4, rue B. Pascal, Strasbourg 67081, France.
Journal of chemical information and modeling
|June 27, 2023
概括
我们介绍化学图书馆空间 (CLS),以分析DNA编码的图书馆 (DEL) 作为独特的化学信息对象. 这种方法可以根据药物发现的化学特性和结构来比较和选择库.
科学领域:
- 化学信息学是一种化学信息学.
- 计算化学的计算化学
- 药物发现 药物发现 药物发现
背景情况:
- DNA编码图书馆 (DEL) 技术为化学图书馆分析带来了独特的挑战.
- 将化学库,特别是像DELs这样的不可分割的混合物,视为单独的化学信息对象至关重要.
- 现有的方法可能无法充分捕捉分析大型化学库的复杂性.
研究的目的:
- 介绍化学图书馆空间 (CLS) 的概念,用于分析和比较化学图书馆.
- 在CLS中开发和评估图书馆的矢量表示,以便进行有效的相似性分析.
- 展示CLS的应用,用于选择与参考集合相匹配的DNA编码库.
主要方法:
- 定义和比较使用生成拓绘图的四个向量图书馆表示.
- 开发属性调整的CLS编码,用于同时比较属性和化学型分布.
- 将CLS编码应用于DNA编码库的选择,与ChEMBL28参考集合对比.
主要成果:
- 矢量CLS表示能够有效地比较和解释化学库的相似性.
- 属性调整的CLS编码允许根据属性和化学型的库匹配标准进行微调.
- 通过CLS方法,可以更轻松地选择DNA编码的库,这些库可以与参考数据集进行最佳重叠.
结论:
- 化学图书馆空间 (CLS) 为数千个化学图书馆的多价分析提供了一种有效的方法.
- CLS允许对药物发现的化合物集合进行可调节的选择,优化选或组合丰富.
- 这种方法通过考虑化学物质的空间覆盖面和财产分布来支持战略图书馆设计和选择.
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