Executive Summary
Semantic Web (SW) is a vision of World Wide Web Consortium for seamless integration and query of complex data of all kinds and here we describe its implementation for chemical drug-like compounds. Resource Description Framework (RDF) is a recommended technology to integrate a variety of applications and provide a light weight ontology system to support annotation, search and exchange of knowledge in a SW. Establishing, managing and exchanging information on chemical compounds is a huge challenge for researchers working in many fields ranging from drug-discovery to enzymolgy, bio-fuels to agriculture. Structures of chemical compounds are complex to be described by names alone. Subtle structural changes may result in huge change in chemical properties and these changes may not all be explicit in its name. Also, the total number of chemical compounds one may have to deal within a particular field may run into millions. These are just a few of the reasons why we need a new generation technology – the Chemical Semantic Web (CSW), to manage chemical compounds. Here we describe a technique of establishing CSW using Chem-BLAST[1] and present a prototype CSW resource for AIDS research (http://bioinfo.nist.gov/SemanticWeb_pr2d/chemblast.do). Recently, we have extended (http://xpdb.nist.gov/pdb/chemblast.html ) this work to the tens of thousands of ligands held in the Protein Data Bank (http://www.rcsb.org/pdb/home/home.do ).
