Internet resources integrating many small-molecule databases
Internet resources integrating many small-molecule databases
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DOI：
10.1080/10629360701843540
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发表时间：
2008-01-01
影响因子：
3
通讯作者：
Nicklaus, M. C.
中科院分区：
文献类型：
--
作者：
Sitzmann, M.;Filippov, I. V.;Nicklaus, M. C.
介绍了最近cactus.nci.nih.gov这些工具被设计用于在非常大的小分子数据库中搜索结构。其中之一是一个Web服务-化学结构查询服务（CSLS）-在撰写本文时，在包含超过2700万个独特结构的80多个数据库的聚合集合中进行非常快速的结构查找。CSLS包含指向毒理学相关数据库、市售样品目录、药物、测定结果数据集和其他几个类别的数据库中的条目的指针。CSLS允许用户通过使用InChI以及新的基于CACTVS散列码的标识符，非常快速地找出所有这些数据库中的哪一个（或哪些）给定结构独立于输入结构的表示而出现。这些后者，可计算的，标识符的设计考虑到互变异构，不同的共振结构绘制带电物种，并存在额外的片段。它们使得在非常大的化合物集合中进行精细可调但快速的化合物鉴定和数据库重叠分析成为可能。
New data, tools and services recently made available on the web server (http://cactus.nci.nih.gov) of the Computer-Aided Drug Design (CADD) Group, NCI, NIH, developed in the context of chemoinformatics and drug development work, are presented. These tools are designed for searching for structures in very large databases of small molecules. One of them is a web service-the Chemical Structure Lookup Service (CSLS)-for very rapid structure lookup in an aggregated collection of more than 80 databases comprising more than 27 million unique structures at the time of this writing. CSLS contains pointers to the entries in toxicology-related databases, catalogues of commercially available samples, drugs, assay results data sets, and databases in several other categories. CSLS allows the user to find out very rapidly in which one(s) of all these databases a given structure occurs independent of the representation of the input structure, by making use of InChIs as well as new CACTVS hashcode-based identifiers. These latter, calculable, identifiers are designed to take into account tautomerism, different resonance structures drawn for charged species, and presence of additional fragments. They make possible fine-tunable yet rapid compound identification and database overlap analyses in very large compound collections.