Moltable Guest

We established chemoinformatics activity for the past 15 years  to facilitate academic/industrial research[Ref.1]. In this direction attempt has been made several predictive studies including a new QSPR strategy for predicting Melting point of diverse class of organic molecules [click]] . We also established new molecular encoding as barcodes [click]  with truly computable structures for automatic input data to modeling and property prediction programs. We also established ChemXtreme a program to harvest chemical information  such as properties, activities, and toxicity of molecules from Internet web pages. we published ChemStar(5) a paper highlighting the Distributed computing environment (Ref 4-5) for calculating molecular properties for large collection of PubChem. Moltable portal established for searching chemical information from published literature (journals & patents, 4 decades, over 18 million articles). We also contributed in compiling MSDS datasheets for Central Pollution Control Board-New Delhi

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 (Jan 22-24, 2007) at National Chemical Laboratory, first of its kind in the country. 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.

Coming Soon: Cloud computing using chemoinformatics tools (Sponsored by Department of Science and Technology, New Delhi) JRF Position available for immediate appointment (Click: Research Fellow Link)

1 Chemoinformatics A tool for modern drug discovery, (2002) Intl. J. Inf. Tech Mgmt. 1, (1), 69-82.
2 General Melting Point Prediction Based on a Diverse Compound Data Set and Artificial Neural Networks. (2005) J. Chem. Inf. Model.; 45(3) pp 581 - 590.

3 Encoding and Decoding Graphical Chemical Structures as Two-Dimensional (PDF417) Barcodes M. (2005) J. Chem. Inf. Model.; 45(3) pp 572 - 580
4 Harvesting Chemical Information from the Internet Using a Distributed Approach: ChemXtreme (2006) J. Chem. Inf. Model., 46 (2), 452 -46 1.
5 Distributed Chemical Computing Using ChemStar: Open Source Java RMI Architecture applied to Large Scale Molecular Data from PubChem. (2008) J. Chem. Inf. Model., 48 (4), 691-703.(Pubchem 12 million molecules with computed data!)