Ingsriswang Supawadee, Pacharawongsakda Eakasit
Information Systems Laboratory, BIOTEC Central Research Unit, National Center for Genetic Engineering and Biotechnology (BIOTEC), Klongluang, Pathumthani, 12120, Thailand.
Bioinformatics. 2007 Sep 15;23(18):2498-500. doi: 10.1093/bioinformatics/btm363. Epub 2007 Jul 27.
sMOL Explorer is a 2D ligand-based computational tool that provides three major functionalities: data management, information retrieval and extraction and statistical analysis and data mining through Web interface. With sMOL Explorer, users can create personal databases by adding each small molecule via a drawing interface or uploading the data files from internal and external projects into the sMOL database. Then, the database can be browsed and queried with textual and structural similarity search. The molecule can also be submitted to search against external public databases including PubChem, KEGG, DrugBank and eMolecules. Moreover, users can easily access a variety of data mining tools from Weka and R packages to perform analysis including (1) finding the frequent substructure, (2) clustering the molecular fingerprints, (3) identifying and removing irrelevant attributes from the data and (4) building the classification model of biological activity.
sMOL Explorer is an Open Source project and is freely available to all interested users at http://www.biotec.or.th/ISL/SMOL/.
sMOL Explorer是一个基于二维配体的计算工具，它提供三项主要功能：数据管理、信息检索与提取以及通过网络界面进行统计分析和数据挖掘。使用sMOL Explorer，用户可以通过绘图界面添加每个小分子，或将来自内部和外部项目的数据文件上传到sMOL数据库，从而创建个人数据库。然后，可以通过文本和结构相似性搜索对数据库进行浏览和查询。该分子还可以提交以针对包括PubChem、KEGG、DrugBank和eMolecules在内的外部公共数据库进行搜索。此外，用户可以轻松地从Weka和R包中访问各种数据挖掘工具，以进行分析，包括(1) 查找频繁子结构，(2) 对分子指纹进行聚类，(3) 识别并从数据中去除无关属性，以及(4) 构建生物活性分类模型。
sMOL Explorer是一个开源项目，所有感兴趣的用户均可在http://www.biotec.or.th/ISL/SMOL/免费获取。
