Practical Chemoinformatics

Muthukumarasamy Karthikeyan obtained his Bachelors and Masters Degree in Chemistry from Pondicherry University and Ph.D. (Chemistry) from National Chemical Laboratory (University of Pune) in the area of Organic Synthesis. He began his career as a scientist in Armament Research Development Establishment (Ministry of Defence, DRDO) Pune and then joined CSIR -National Chemical Laboratory, Pune as a senior scientist and since then he is pursuing his active research career in Chemoinformatics especially in the area of high performance computing for molecular informatics and its application in lead identification and lead discovery. In 2007 he organized first International Conference on Chemoinformatics. He has published several key papers in chemoinformatics handling large scale molecular data including entire Pubchem repository (ChemStar) which currently holds 70+ million entries and harvesting chemical information from Google (ChemXtreme) with 10+ billion web pages. He is also the recipient of BOYSCAST Fellowship from Department of Science and Technology, and Long term Overseas Associateship from Department of Biotechnology. He is a regular visiting scientist/professor at the University of North Carolina at Chapel Hill, USA. His current interest includes development of open-source tools in visual computing for molecular informatics (ChemRobot), hybrid computing (distributed, parallel, cloud) using multicore CPU-GPU processors as a web-based problem solving environment in chemical informatics. He is a member in the executive advisory board of journal of Molecular Informatics from Wiley. Currently he is serving as a guest editor for a special issue on chemoinformatics for virtual screening.Renu Vyas is currently a DST scientist at National Chemical Laboratory Pune, India. She pursued her PhD in synthetic organic chemistry at National Chemical Laboratory and postdoctoral studies at University of Tennessee USA. She is the recipient of several university and national level fellowships. She has a number of research publications in internationally renowned journals, reviews and book chapters to her credit. She held high positions and possesses varied experience in research, teaching, administration and software industry. Her research interests include molecular modeling in the twin domains of chemoinformatics and bioinformatics.

• Open Source Tools, Techniques and Data in Chemoinformatics.- Chemoinformatics Approach for the Design and Screening of focused virtual libraries.- Machine Learning Methods in Chemoinformatics for Drug Discovery.- Docking and pharmacophore modeling for virtual screening.- Active site directed pose prediction programs for efficient filtering of molecules.- Representation, fingerprinting and modeling of chemical reactions.- Predictive methods for Organic Spectral data Simulation.- Chemical Text mining for Lead Discovery.- Integration of Automated Work flow in Chemoinformatics for drug discovery.- Cloud computing Infrastructure development for Chemoinformatics.

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