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The Development of a Combined Search for a Heterogeneous Chemistry Database

机译:异构化学数据库联合检索的发展

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pA combined search, which joins a slow molecule structure search with a fast compound property search, results in more accurate search results and has been applied in several chemistry databases. However, the problems of search speed differences and combining the two separate search results are two major challenges. In this paper, two kinds of search strategies, synchronous search and asynchronous search, are proposed to solve these problems in the heterogeneous structure database and the property database found in ChemDB, a chemistry database owned by the Institute of Process Engineering, CAS. Their advantages and disadvantages under different conditions are discussed in detail. Furthermore, we applied these two searches to ChemDB and used them to screen for potential molecules that can work as COsub2/sub absorbents. The results reveal that this combined search discovers reasonable target molecules within an acceptable time frame./p
机译:>结合了慢速分子结构搜索和快速化合物特性搜索的组合搜索,可以得到更准确的搜索结果,并已应用于多个化学数据库中。但是,搜索速度差异以及将两个单独的搜索结果组合在一起的问题是两个主要挑战。为了解决这些问题,本文提出了两种搜索策略,即同步搜索和异步搜索,以解决化学过程数据库(ChemDB)中的异质结构数据库和属性数据库。ChemDB是中国科学院过程工程研究所拥有的化学数据库。详细讨论了它们在不同条件下的优缺点。此外,我们将这两个搜索应用于ChemDB,并使用它们来筛选可用作CO 2 吸收剂的潜在分子。结果表明,这种联合搜索在可接受的时间范围内发现了合理的靶分子。

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