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Internet and Chemical Information in India [pdf] [web]

About Mol(ecule)Table: Chemistry, the science of materials and their transformation, exhibits a broad diversity of information, which by now encompasses an enormous body of knowledge about chemical structure, properties and reactions. Comparable efforts are needed to master the flood of information and accumulated knowledge in chemistry today. In this moltable initiatives we created several databases of both chemical and pharmaceutical importance. MOLTABLE goals are now being redefined to extract and analyze molecular data from literature and patents to support Chemical, Pharmaceutical, Strategic and other Industrial Research Sectors. The Moltable initiatives to discover drug candidates against potentially devastating infectious diseases through chemoinformatics research. Dynamic QSAR initiatives through 'focused' virtual library design and the results will be made 'open access' through Moltable portal. 

We ( at NCL-Pune, India ) established a chemoinformatics research activity to facilitate academic and other advanced computational based informatics studies. In this direction attempt has been made on a new QSPR strategy for predicting Melting point of diverse class of organic molecules [click here for publication] from chemical structure using artificial neural network. We also established new molecular encoding as barcodes [click here for publication] with truly computable structures for automatic input data to modeling and property prediction programs. We also established ChemXtreme a program to harvest chemical information [click here for publication] such as properties, activities, and toxicity of molecules from Internet web pages. we published ChemStar [click here for publication] a paper highlighting the Distributed computing environment for calculating molecular properties for large collection of PubChem. The source code and data freely accessible [click here for publication]. Moltable portal for searching chemical information from published literature especially on Drug Design (8000+ journals, 4 decades, 18 million articles)

To create awareness and promote CHEMOINFORMATICS among the academic community and other scientific funding agencies in India, we recently organized an International Conference on Chemoinformatics at National Chemical Laboratory, first of its kind in the country.[click] We also provide academic and industrial training in building chemical-biological databases related to chemoinformatics and other In-house built Databases and commercial databases and Molecular Informatics Tools. Please feel free to contact us.

Ph: +91-(0) 20-2590 2483  e-mail: m.karthikeyan@ncl.res.in

Last updated: 18 Nov 2009 [Chemoinformatics@NCL] [Team] [Contact]