Ertl Peter
Novartis Institutes for BioMedical Research, 4056, Basel, Switzerland.
J Cheminform. 2017 Jun 7;9(1):36. doi: 10.1186/s13321-017-0225-z.
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. Graphical abstract .
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。当前所有用于识别官能团的软件系统均基于预定义的子结构列表。我们不知道有任何程序能够自动识别分子中的所有官能团。本文提出的算法旨在尝试解决这一科学挑战。
描述了一种基于对分子中的原子进行迭代遍历以识别官能团的算法。通过从ChEMBL数据库的生物活性部分提取官能团对该过程进行了说明，从而识别出3080个独特的官能团。
提出了一种用于识别有机分子中所有官能团的新算法。该算法相对简单，并提供了带有示例的完整细节，因此在任何化学信息学工具包中的实现应该相对容易。这种新方法能够以以前的方法无法实现的方式对大型化学数据库中的官能团进行分析。图形摘要。
