We are working in the area of chemoinformatics for the past two decades especially to develop tools for academic/industrial research. In this direction we made several predictive studies related to Drug Discovery Research (QSAR, QSPR and QSTR) . We applied QSPR strategy for predicting Melting point of diverse class of organic molecules . As part of innovative research we developed a methodology for molecular encoding as barcodes [click] with truly computable structures for inventory management. In order to handle high data we developed a program ChemXtreme to harvest chemical information from entire Internet using search engines like Google and extracted data such molecular properties, activities, and toxicity of molecules were converted in to specialized databases. ChemStar(5) is another program developed to handle large amount of molecular data using Distributed computing environment (Ref 4-5) and applied for calculating molecular properties for the entire collection of PubChem database. We also contributed in compiling MSDS datasheets for Central Pollution Control Board-New Delhi. Chemical Data mining of Indian Medicinal Plants and Traditional Chinese medicine from Scientific literature covering past four decades to build DoMINE (in progress).
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 [photos] [Read More..]. 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.
Working in Molecular Informatics (Application of HPC tools using distributed and cloud computing architecture to handle large scale molecular data ~100 millions+ defining virtual chemical space of selected protein targets or therapeutic category, Organic reaction modeling using QM & QC and extension to biological systems (INSPIRE Project 12 FYP 2012-17), predictive QSAR (properties, toxicity, activity) , artificial neural networks and other machine learning tools, textmining, Visual computing for molecular informatics and application in drug design, lead optimization, materials, Education, Research and Management). Inventory and automation for sample tracking (NORMS 12 FYP 2012-17), chemical risk assessment and hazard analysis (Industrial Safety Processess modeling and simulations). Millions of docking being performed in a HPC enviroment to understand protein-ligand interactions by insilico studies (Figure). Practical Chemoinformatics (from Springer) highlights the power of programming computers for chemoinformatics applications.
What is new ?
Compute Molecular Descriptors using Moltable Portal! [Click]
* Cloud computing using chemoinformatics tools (Sponsored by Department of Science and Technology, New Delhi) 2010-2013 (distributed computing)
* Harvest Molecular Data From Web (Sponsored by CSIR under EMPOWER Scheme) (related story) 2010-2012
* Ph.D & Project Assistant positions available in Chemoinformatics and related areas email your resume.
* MOLTABLE support InChI Trust initiatives Also support Training Programs in Chemoinformatics