Building an R&D chemical registration system
Building an R&D chemical registration system
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DOI：
10.1186/1758-2946-4-11
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发表时间：
2012-05-31
影响因子：
8.6
通讯作者：
Pospisil, Pavel
中科院分区：
文献类型：
--
作者：
Martin, Elyette;Monge, Aurelien;Pospisil, Pavel
小分子化学对许多不同领域的研发公司至关重要，如制药、营养食品、食品调味和药妆行业。为了在这样的环境中存储和管理数千种化合物，我们建立了一个具有唯一结构标识符的最先进的主化学数据库。在这里，我们将介绍用于构建我们称为独特复合数据库（Unique Compound Database， UCD）的系统的概念和方法。在UCD中，每个分子只注册一次（唯一性），具有不同表示形式的结构以统一的方式输入（规范化），化学结构图对化学家和药筒都是可识别的。简而言之，结构分子作为可以与盐相关联的中性实体进入。这些盐在字典中列出，并以适当的化学计量系数与称为“物质”的实体的分子结合。这些物质与批次有关。一旦分子被注册，一些性质（例如ADMET预测，IUPAC名称，化学性质）将自动计算。UCD具有自动和手动数据控制。此外，UCD概念允许通过重新分配或归档批来管理结构条目中的用户错误。它还允许更新记录，以包含新发现的单个结构的属性。由于我们的研究跨越了广泛的科学领域，该数据库可以注册化合物，对映体，互变异构体和未知立体化学化合物的混合物。
Small molecule chemistry is of central importance to a number of R&D companies in diverse areas such as the pharmaceutical, nutraceutical, food flavoring, and cosmeceutical industries. In order to store and manage thousands of chemical compounds in such an environment, we have built a state-of-the-art master chemical database with unique structure identifiers. Here, we present the concept and methodology we used to build the system that we call the Unique Compound Database (UCD). In the UCD, each molecule is registered only once (uniqueness), structures with alternative representations are entered in a uniform way (normalization), and the chemical structure drawings are recognizable to chemists and to a cartridge. In brief, structural molecules are entered as neutral entities which can be associated with a salt. The salts are listed in a dictionary and bound to the molecule with the appropriate stoichiometric coefficient in an entity called "substance". The substances are associated with batches. Once a molecule is registered, some properties (e.g., ADMET prediction, IUPAC name, chemical properties) are calculated automatically. The UCD has both automated and manual data controls. Moreover, the UCD concept enables the management of user errors in the structure entry by reassigning or archiving the batches. It also allows updating of the records to include newly discovered properties of individual structures. As our research spans a wide variety of scientific fields, the database enables registration of mixtures of compounds, enantiomers, tautomers, and compounds with unknown stereochemistries.