CIMO-ESA, Instituto Politécnico de Bragança, Campus de Sta Apolónia, Apartado 1172, 5301-855 Bragança, Portugal.
SAR QSAR Environ Res. 2011 Jul-Sep;22(5-6):603-10. doi: 10.1080/1062936X.2011.604097.
In computational chemistry, vast quantities of compounds are generated, and there is a need for cheminformatic tools to efficiently build chemical compound libraries. Several software tools for drawing and editing compound structures are available, but they lack options for automatic generation of chemical libraries. We have implemented ChemT, an easy-to-use open-source software tool that automates the process of preparing custom-made template-based chemical libraries. ChemT automatically generates three-dimensional chemical libraries by inputting a chemical template and the functional groups of interest. The graphical user interface of ChemT is self-explanatory, and a complete tutorial is provided. Several file formats are accepted by ChemT, and it is possible to filter the generated compounds according to different physicochemical properties. The compounds can be subject to force field minimization, and the resulting three-dimensional structures recorded on commonly used file formats. ChemT may be a valuable tool for investigators interested in using in silico virtual screening tools, such as quantitative structure-activity relationship modelling or molecular docking, in order to prioritize compounds for further chemical synthesis. To demonstrate the usefulness of ChemT, we describe an example based on a thieno[3,2-b]pyridine template. ChemT is available free of charge from our website at http://www.esa.ipb.pt/~ruiabreu/chemt .
在计算化学中，会生成大量的化合物，因此需要化学信息学工具来有效地构建化学化合物库。有一些用于绘制和编辑化合物结构的软件工具，但它们缺乏自动生成化学库的选项。我们已经实现了 ChemT，这是一个易于使用的开源软件工具，可自动完成准备基于模板的定制化学库的过程。ChemT 通过输入化学模板和感兴趣的官能团，自动生成三维化学库。ChemT 的图形用户界面易于理解，并提供了完整的教程。ChemT 接受多种文件格式，并可以根据不同的物理化学性质对生成的化合物进行过滤。可以对化合物进行力场最小化，并将生成的三维结构记录在常用的文件格式中。对于有兴趣使用虚拟筛选工具（如定量构效关系建模或分子对接）的研究人员来说，ChemT 可能是一个有价值的工具，以便优先考虑进一步化学合成的化合物。为了展示 ChemT 的有用性，我们描述了一个基于噻吩并[3,2-b]吡啶模板的示例。ChemT 可从我们的网站免费获得，网址为 http://www.esa.ipb.pt/~ruiabreu/chemt 。
