An algorithm to identify functional groups in organic molecules.
An algorithm to identify functional groups in organic molecules.
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DOI：
10.1186/s13321-017-0225-z
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发表时间：
2017-06-07
影响因子：
8.6
通讯作者：
Ertl P
中科院分区：
文献类型：
--
作者：
Ertl P
官能团的概念构成了有机化学、药物化学、毒性评估、光谱学以及化学命名法的基础。所有当前用于识别功能组的软件系统都基于预定义的子结构列表。我们不知道有任何程序可以自动识别分子中的所有官能团。本文提出的算法是解决这一科学挑战的一种尝试。提出了一种基于迭代遍历原子的分子官能团识别算法。该程序是通过从ChEMBL数据库的生物活性部分提取官能团，导致3080个独特的官能团的鉴定来说明的。提出了一种识别有机分子中所有官能团的新算法。该算法相对简单，并提供了完整的细节和示例，因此在任何化学信息学工具包中的实现都应该相对容易。新方法允许在大型化学数据库中分析官能团，这是以前的方法无法实现的。.本文的在线版本（doi：10.1186/s13321-017-0225-z）包含补充材料，可供授权用户使用。
The concept of functional groups forms a basis of organic chemistry, medicinal chemistry, toxicity assessment, spectroscopy and also chemical nomenclature. All current software systems to identify functional groups are based on a predefined list of substructures. We are not aware of any program that can identify all functional groups in a molecule automatically. The algorithm presented in this article is an attempt to solve this scientific challenge. An algorithm to identify functional groups in a molecule based on iterative marching through its atoms is described. The procedure is illustrated by extracting functional groups from the bioactive portion of the ChEMBL database, resulting in identification of 3080 unique functional groups. A new algorithm to identify all functional groups in organic molecules is presented. The algorithm is relatively simple and full details with examples are provided, therefore implementation in any cheminformatics toolkit should be relatively easy. The new method allows the analysis of functional groups in large chemical databases in a way that was not possible using previous approaches. . The online version of this article (doi:10.1186/s13321-017-0225-z) contains supplementary material, which is available to authorized users.