sMOL Explorer: an open source, web-enabled database and exploration tool for Small MOLecules datasets


BIOTEC has developed an open source integrated suite called sMOL Explorer that provides necessary tools for chemists to carry out the exploration and mining of chemical datasets. 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 a Web interface. With sMOL Explorer, users can create a personal database of small molecules via a drawing interface or uploading the data files from internal and external projects into the sMOL Explorer database. Then, the database can be browsed and queried with textual and structural similarity searches. Molecules can also be submitted for search against external public databases including PubChem, KEGG, DrugBank and eMolecules. Moreover, users can easily access a variety of data mining tools 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. This software was developed by Drs. Supawadee Ingsriswang and Eakasit Pacharawongsakda, research team at the Information Systems Laboratory, BIOTEC Central Research Unit.


This work has recently been published in Bioinformatics, 15 September 2007 (Vol. 23, no. 18) and has been on the list of the 50 Most-Frequently Read Articles in Bioinformatics for September 2007.

sMOL Explorer is a free software distributed under the terms of the GNU General Public License and can be freely downloaded at More than 25 requests for sMOL explorer were made by researchers from several leading research institutes and pharmaceutical companies.


Posted on 31 October 2007.