Department of Botany and Plant Sciences, University of California Riverside, Riverside, CA 92521, USA.
Nucleic Acids Res. 2011 Jul;39(Web Server issue):W486-91. doi: 10.1093/nar/gkr320. Epub 2011 May 16.
ChemMine Tools is an online service for small molecule data analysis. It provides a web interface to a set of cheminformatics and data mining tools that are useful for various analysis routines performed in chemical genomics and drug discovery. The service also offers programmable access options via the R library ChemmineR. The primary functionalities of ChemMine Tools fall into five major application areas: data visualization, structure comparisons, similarity searching, compound clustering and prediction of chemical properties. First, users can upload compound data sets to the online Compound Workbench. Numerous utilities are provided for compound viewing, structure drawing and format interconversion. Second, pairwise structural similarities among compounds can be quantified. Third, interfaces to ultra-fast structure similarity search algorithms are available to efficiently mine the chemical space in the public domain. These include fingerprint and embedding/indexing algorithms. Fourth, the service includes a Clustering Toolbox that integrates cheminformatic algorithms with data mining utilities to enable systematic structure and activity based analyses of custom compound sets. Fifth, physicochemical property descriptors of custom compound sets can be calculated. These descriptors are important for assessing the bioactivity profile of compounds in silico and quantitative structure-activity relationship (QSAR) analyses. ChemMine Tools is available at: http://chemmine.ucr.edu.
ChemMine Tools 是一款在线小分子数据分析服务。它提供了一个网络界面，其中包含了一组化学信息学和数据挖掘工具，这些工具对于化学基因组学和药物发现中的各种分析例程非常有用。该服务还通过 R 库 ChemmineR 提供可编程访问选项。ChemMine Tools 的主要功能分为五个主要应用领域：数据可视化、结构比较、相似性搜索、化合物聚类和化学性质预测。首先，用户可以将化合物数据集上传到在线 Compound Workbench。提供了许多实用程序用于化合物查看、结构绘制和格式转换。其次，可以量化化合物之间的成对结构相似性。第三，提供了到超快速结构相似性搜索算法的接口，可有效挖掘公共领域中的化学空间。这些接口包括指纹和嵌入/索引算法。第四，该服务包括一个聚类工具箱，它将化学信息学算法与数据挖掘实用程序集成在一起，以实现自定义化合物集的系统结构和基于活性的分析。第五，可以计算自定义化合物集的物理化学性质描述符。这些描述符对于在计算机上评估化合物的生物活性谱和定量构效关系（QSAR）分析非常重要。ChemMine Tools 可在以下网址获得：http://chemmine.ucr.edu。
