Ahmad Fadel Klaib and Zurinahni Zainol and Nurul Hashimah Ahamed and Rosma Ahmad and Wahidah Hussin
Application of Exact String Matching Algorithms towards SMILES Representation of Chemical Structure
83 - 87
2007
1
10
International Journal of Chemical and Molecular Engineering
https://publications.waset.org/pdf/12146
https://publications.waset.org/vol/10
World Academy of Science, Engineering and Technology
Bioinformatics and Cheminformatics use computer as disciplines providing tools for acquisition, storage, processing, analysis, integrate data and for the development of potential applications of biological and chemical data. A chemical database is one of the databases that exclusively designed to store chemical information. NMRShiftDB is one of the main databases that used to represent the chemical structures in 2D or 3D structures. SMILES format is one of many ways to write a chemical structure in a linear format. In this study we extracted Antimicrobial Structures in SMILES format from NMRShiftDB and stored it in our Local Data Warehouse with its corresponding information. Additionally, we developed a searching tool that would response to users query using the JME Editor tool that allows user to draw or edit molecules and converts the drawn structure into SMILES format. We applied Quick Search algorithm to search for Antimicrobial Structures in our Local Data Ware House.
Open Science Index 10, 2007