M Karthikeyan

M Karthikeyan

Chemical Engineering & Process Development

About Me

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; since then he is pursuing his 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 the first International Conference on Chemoinformatics (http://moltable.ncl.res. in/). He has published several key papers in chemoinformatics handling large scale molecular data including entire PubChem repository (ChemStar) which currently holds more than 70 million entries and harvesting chemical information from Google (ChemXtreme) with more than 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 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 on 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 (2015).

Professional Experience

  • 2000-2005 Scientist
  • 2005-2010 Senior Scientist
  • 2010- Principal Scientist, National Chemical Laboratory, Pune, India
  • 2003-2004 Post Doctoral Research Fellow (Prof Alex Tropsha, University of North Carolina, USA) BOYSCAST - DST Award
  • 2007-2008 Post Doctoral Research Fellow (Prof Alex Tropsha, University of North Carolina, USA) OVERSEAS Associate - DBT Award

Selected Publications

  • Muthukumarasamy Karthikeyan, Role of Open Source Tools and Resources in Virtual Screening for Drug Discovery, J.Combi.Chem.Highthrouput.Screening., 18 (6), 528 - 543 (2015), DOI:10.2174/1386207318666150703111911.
  • Muthukumarasamy Karthikeyan And Deepak Pandit and Renu Vyas, ChemScreener: A Distributed Computing Tool for Scaffold based Virtual Screening, J.Combi.Chem.Highthrouput.Screening., 18 (6), 544 - 561 (2015), DOI:10.2174/1386207318666150703112242.
  • Muthukumarasamy Karthikeyan And Pattuparambil Ramanpillai Rajamohanan and Renu Vyas, Prediction of Bioactive Compounds Using Computed NMR Chemical Shifts, J.Combi.Chem.Highthrouput.Screening., 18 (6), 562 - 576 (2015).
  • Muthukumarasamy Karthikeyan And Deepak Pandit and Renu Vyas. , Protein Ligand Complex Guided Approach for Virtual Screening, J.Combi.Chem.Highthrouput.Screening., 18 (6), 577 - 590 (2015).
  • Muthukumarasamy Karthikeyan, Yogesh Pandit And Deepak Pandit and Renu Vyas, MegaMiner: A Tool for Lead Identification Through Text Mining Using Chemoinformatics Tools and Cloud Computing Environment, J. Comb Chem High Throughput Screen., 18 (6), 591 - 603 (2015), DOI:10.2174/1386207318666150703113525.
  • Muthukumarasamy Karthikeyan, Deepak Pandit And Arvind Bhavasar and Renu Vyas, Design and Development of ChemInfoCloud: An Integrated Cloud Enabled Platform for Virtual Screening, J. Comb Chem High Throughput Screen., 18 (6), 604 - 619 (2015), DOI:10.2174/1386207318666150703113656.
  • Muthukumarasamy Karthikeyan and Renu Vyas, Thematic Issue: Role of Data and Methods in Chemoinformatics for Virtual Screening, J. Comb Chem High Throughput Screen., 18(7), 622 - 623 (2015), DOI:10.2174/138620731807150903101821.
  • Renu Vyas, Muthukumarasamy Karthikeyan And Ganesh Nainaru and Murugan Muthukrishnan, Pharmacophore and Docking Based Virtual Screening of Validated Mycobacterium tuberculosis Targets, J. Comb Chem High Throughput Screen., 18(7), 624 - 637 (2015), DOI:10.2174/1386207318666150703112759.
  • Muthukumarasamy Karthikeyan, Renu Vyas, Sanjeev S. Tambe And Deepthi Radhamohan and Bhaskar D Kulkarni, Role of Chemical Reactivity and Transition State Modeling for Virtual Screening, J. Comb Chem High Throughput Screen., 18(7), 638 - 657 (2015), DOI:10.2174/1386207318666150703113135.
  • Renu Vyas, Sanket Bapat, Esha Jain, Sanjeev S. Tambe And Muthukumarasamy Karthikeyan and Bhaskar D Kulkarni. , A Study of Applications of Machine Learning Based Classification Methods for Virtual Screening of Lead Molecules, J. Comb Chem High Throughput Screen., 18(7), 658 - 672 (2015), DOI:10.2174/1386207318666150703112447.
  • Muthukumarasamy Karthikeyan, Deepika Nimje, Rakhi Pahujani, Kushal Tyagi, Sanket Bapat And Renu Vyas and Krishna Pillai Padmakumar, Chemoinformatics Approach for Building Molecular Networks from Marine Organisms, J. Comb Chem High Throughput Screen., 18(7), 673 - 684 (2015), DOI:10.2174/1386207318666150703112950.
  • M. Mujahid, a P. Yogeeswari, b D. Sriram, b U. M. V. Basavanag, c Erik Díaz-Cervantes, c Luis Córdoba-Bahena, c Juvencio Robles, c R. G. Gonnade, a M. Karthikeyan And Renu Vyas and M. Muthukrishnan , Spirochromone-chalcone conjugates as antitubercular agents: synthesis, bio evaluation and molecular modeling studies, RSC Adv., 5, 106448 - 106460 (2015), DOI:10.1039/C5RA21737G.
  • M Karthikeyan And Renu Vyas, Open-Source Tools, Techniques, and Data in Chemoinformatics, Practical Chemoinformatics., , 1 - 92 (2014), DOI:10.1007/978-81-322-1780-0_1.
  • M Karthikeyan And Renu Vyas, Chemoinformatics Approach for the Design and Screening of focused virtual libraries, Practical Chemoinformatics., 1, 93 - 131 (2014), DOI:10.1007/978-81-322-1780-0_2.
  • Machine Learning Methods in Chemoinformatics for Drug Discovery, Practical Chemoinformatics., , 133 - 194 (2014), DOI:10.1007/978-81-322-1780-0_3.
  • M Karthikeyan And Renu Vyas, Docking and pharmacophore modeling for virtual screening, Practical Chemoinformatics., , 195 - 269 (2014), DOI:10.1007/978-81-322-1780-0_4.
  • Karthikeyan And R Vyas, Methods Mol Biol, 929, 167 - 92 (2012).
  • M Karthikeyan, ChemRobot, Indian Patent., , (2011).
  • M Karthikeyan, Distributed Chemical Computing Using ChemStar: Open Source Java RMI Architecture applied to Large Scale Molecular Data from PubChem, J. Chem. Inf. Model., 48 (4), 691 - 703 (2008).
  • M Karthikeyan, Harvesting Chemical Information from the Internet Using a Distributed Approach: ChemXtreme, J. Chem. Inf. Model., 46 (2), 452 - 46 1 (2006).
  • M Karthikeyan, Encoding and Decoding Graphical Chemical Structures as Two-Dimensional (PDF417) Barcodes M, J. Chem. Inf. Model., 45(3), 572 - 580 (2005).

Research Interest

  • Mathematical Modeling & Optimization
  • Mathematical and computational modeling
  • Mathematical & computational modeling
  • Organic Chemistry
  • Bioinformatics
  • Molecular Informatics
  • Chemoinformatics
  • Bioinformatics & Computational Chemistry
  • Drug Design and Virtual Screening
  • Computational Industrial Risk Assessments
  • Molecular modelling and Bioinformatics

Contact Details