Muthukumarasamy Karthikeyan , Ph.D.,
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1. |
Name and full correspondence address |
Dr. Muthukumarasamy Karthikeyan Chief Scientist Chemical Engineering and Process Development CSIR-National Chemical Laboratory, Pune |
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2. |
Email(s) and contact number(s) |
m.karthikeyan@ncl.res.in, karthincl@gmail.com Lab no.+91-(0)20-25902483 |
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3. |
Institution |
CSIR-National Chemical Laboratory |
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4. |
Date of Birth |
7th December 1968 |
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5. |
Gender (M/F/T) |
M |
Academic Qualification / Fellowships (Overseas): Sl Degree Year Subject University/Institute B.Sc . Chemistry Tagore
Arts College M.Sc. Chemistry MSc Chemistry (First
Class) Center
for PG Studies 3 Ph.D. Chemistry 1998 Organic Chemistry Pune University 4 DST BOYSCAST Fellow Chemoinformatics University of Northcarolina, Chapel Hill, NC, USA 5 DBT Overseas Associate Chemoinformatics University of Northcarolina, Chapel Hill, NC, USA 6 M.Sc. Computer Science Anna University, MIT Campus, Chennai 7 PG Diploma (MBA) Marketing IGNOU, New Delhi Ph.D thesis title, Guide's Name,
Institute/Organization/University, Year of Award Title: Photoinduced Electron Transfer (PET) promoted
carboannulation Strategy: Arene Radical Cation in carbon-carbon bond
formation reaction.". Guide Name: Dr Ganesh Pandey, Institute:
CSIR- National Chemical Laboratory , Pune (Degree awarded by Pune University in
1998). Work experience (in chronological order). Sl.No Positions held (CPC Level) Name of the Institute From To 1 Scientist B (L-10) DRDO-ARDE
Pune 18-Mar-1998 12-Apr-2000 2 Scientist C (Scientist) (L-11) CSIR-NCL,
Pune 13-Apr-2000 12-Apr-2005 3 Scientist E1 (Senior Scientist) (L-12) CSIR-NCL,
Pune 13-Apr-2005 12-Apr-2010 4 Scientist E2 (Pr. Scientist) (L-13) CSIR-NCL,
Pune 13-Apr-2010 12-Apr-2016 5 Scientist F (Sr Pr Scientist) (L-13A) CSIR-NCL,
Pune 13-Apr-2016 12-Apr-2021 6 Scientist G/Chief Scientist (L-14) CSIR-NCL, Pune 13th April 2021 Till date Mission
to Teach IoCT, Chemoinformatics, AI, Tutorials to Lakhs Indian Students (Pl
contact: 9th-12th grades ) Number of PhD Students Guided: 2 (Degree Awarded) Number of PhD Students (current) 2 Number of Masters Level students and Intenships guided: 18 Number of Bachelor's Degree Students Guided: 32 Areas of research: Dr M Karthikeyan Research Experience includes Synthetic Organic
Chemistry: Multi-step organic synthesis, Carboannulation, Spiro cyclization,
chemoinformatics, bioinformatics, artificial intelligence, robotics, Internet
of chemical things etc. Computer Programming in C, C++, Java, Python, Machine
Learning, High performance computing, Cuda programming, Remote Computing, Cloud
Computing, Distributed/Parallel Computing, Image Processing, Big data
analytics, Electronic Notebooks (Open source, commercial, Molecular
Modeling, Drug Design, Virtual Screen, Polymer Properties Prediction, Design of
Novel and Functional materials for strategic sectors using Big Data and Artificial
Intelligence (certified LLM Model developer with specialized skills in fine
tuning large language models with 80B+ tokens) [click]ApnaGPT
Building
and programming Humanoids for chemical environments [click] National and International Fellowships: 1) Qualified CSIR-NET Exam (June 1991 CSIR JRF) PhD Scholar
(1992-1997) 2) Qualified GATE-91 (PhD Candidate Qualified @ IIT-Chennai 1991) 3) BOYSCAST Fellowship 2003-04 DST-New Delhi (UNC-Chapel Hill,
USA) 4) DBT Overseas Associate 2007-08 DBT-New Delhi (UNC-Chapel Hill,
USA) Awards: He is a recipient of several prestegious National Awards , International Fellowships and recognitions:
Other research projects (Artificial Intelligence in Molecular
Informatics) as Project Investigator (M Karthikeyan) S.No Name
of the project (Project Investigator) Name
of funding agency Date
of commencement Date
of completion 1 Barcoding Chemical Structure (Chemoinformatics) DSIR New Delhi 2002 2004 2 MolTable Portal (Chemoinformatics) DSIR New Delhi 2006 2008 3 Building Cloud Platform for design of new materials DST New Delhi 2009 2013 4 GENESIS (Chemoinformatics,
ML, Drug Discovery) CSIR New Delhi 2012 2017 5 INSPIRE (Chemoinformatics,
ML, Reaction Modeling) CSIR New Delhi 2012 2017 6 Chemoinformatics portal for High energy materials DRDO New
Delhi 2016 2019 7 CSIR Mission Project on Computer Cure Cancer CCCTK [click] CSIR New Delhi 2018 2020 8 CSIR SAGITA for Precision Agriculture CSIR New Delhi 2019 2020 Industry collaboration/Projects on Chemoinformatics/Ioct : 1)
Jubilant Biosys Bangalore (2003-05) 2. Aurigene Oncology Bangalore (2023-24) 3)
IoBIT solutions (2025) Current Research (2025-28): Artificial Intelligence in Chemical
Research, Internet of Chemical Things (IoCT), Humanoids for Chemical Risk
Environment (I4.0, Digital Twins)
Our mission is to democratize knowledge in Robotics, Internet of Things (IoT), Internet of Chemically-enabled Things (IoCT), Artificial Intelligence, and applications in Health, Agriculture, Environment. The world is rapidly evolving, and so are the job opportunities. Learning about the Internet of Things (IoT) and Artificial Intelligence (AI can give you an edge in the job market. With the increasing demand for professionals in these fields, having knowledge and skills in IoT can open up new and exciting career opportunities.
List of Selected Publications BR Dayama, VA Mahadik,
D Somani, BA Shinde, KR Kondhare, ...Physiology and Molecular Biology of Plants
31 (4), 591-6083 2025 An explainable AI-assisted web application in cancer drug value
prediction S Kothari, S Sharma, S Shejwal, A Kazi, M D'Silva, M Karthikeyan MethodsX 12, 102696 2024 N Shaikh, RK Linthoi, KV Swamy,
M Karthikeyan, R Vyas Journal of Biomolecular Structure and
Dynamics 41 (16), 7735-7743 2023 Machine Learning Approaches for Identification of Potential Biomarkers
from Cancer Omics Data N Shaikh, S Bapat, M Karthikeyan, R Vyas 2023 Method for harvesting 3D chemical structures from file formats M Karthikeyan, R Vyas US Patent 11,456,061 2022 S Qazi, BP Jit, A
Das, M Karthikeyan, A Saxena, MD Ray, AR Singh, ... Heliyon 8 (9) 2022 A review on computational analysis of big data in breast cancer for
predicting potential biomarkers N Shaikh, S Bapat, M Karthikeyan, R Vyas Current topics in medicinal chemistry 22 (21), 1793-1810 2022 A Behhara, DSR Badrinarayanan,
I Rahman IIChE-CHEMCON 2022 V Khedkar, C Fernandes,
D Desai, R Mansi, G Chavan, SK Tidke Lincoln: Library Philosophy and Practice, University of Nebraska, 1-10 2021 D Karade, D Vijayasarathi,
N Kadoo, R Vyas, PK Ingle, M Karthikeyan Combinatorial Chemistry & High Throughput Screening 23 (10),
1113-1131 2020 Remote monitoring and controlling physical parameters of a material
under transportation M Karthikeyan, R Vyas US Patent 10,628,720 2020 Leukemia cancer detection
using image analytics:(comparative study) A Belhekar, K Gagare,
R Bedse, Y Bhelkar, K Rajeswari, M Karthikeyan 2019 5th International Conference On Computing, Communication, Control
And … 2019 S Bapat, N Viswanadh,
M Mujahid, AN Shirazi, R
Tiwari, K Parang, ... 2019 Assessing therapeutic potential of molecules: molecular property
diagnostic suite for tuberculosis AS Gaur, A Bhardwaj, A Sharma, L John, MR Vivek,
N Tripathi, ... Journal of Chemical Sciences 129 (5), 515-531 2017 Pharmacophore and docking based virtual screening of validated
Mycobacterium tuberculosis targets R Vyas, M Karthikeyan, G Nainaru, M Muthukrishnan Combinatorial Chemistry & High Throughput Screening 18 (7),
624-637 2015 Role of chemical reactivity and transition state modeling
for virtual screening M Karthikeyan, R Vyas, S S Tambe, D Radhamohan, B D
Kulkarni Combinatorial Chemistry & High Throughput Screening 18 (7),
638-657 2015 R Vyas, S Bapat, E Jain, S S. Tambe, M Karthikeyan, B D.
Kulkarni Combinatorial Chemistry & High Throughput Screening 18 (7),
658-672 2015 Protein Ligand Complex Guided Approach for Virtual Screening M Karthikeyan, D Pandit, R Vyas Combinatorial Chemistry & High Throughput Screening 18 (6),
577-590 2015 M Karthikeyan, R Vyas Combinatorial Chemistry & High Throughput Screening 18 (6),
526-527 2015 Design and Development of ChemInfoCloud: An
integrated Cloud enabled platform for virtual screening M Karthikeyan, D Pandit, A Bhavasar, R Vyas Combinatorial Chemistry & High Throughput Screening 18 (6),
604-619 2015 Prediction of Bioactive Compounds Using Computed NMR Chemical Shifts M Karthikeyan, P Ramanpillai Rajamohanan, R Vyas Combinatorial Chemistry & High Throughput Screening 18 (6),
562-576 2015 ChemScreener: A
distributed computing tool for scaffold based virtual screening M Karthikeyan, D Pandit, R Vyas Combinatorial chemistry & high throughput screening 18 (6),
544-561 2015 M Karthikeyan, Y Pandit, D Pandit, R Vyas Combinatorial Chemistry & High Throughput Screening 18 (6),
591-603 2015 Role of open source tools and resources in virtual screening for drug
discovery M Karthikeyan, R Vyas Combinatorial chemistry & high throughput screening 18 (6),
528-543 2015 K Bhowmik, T Aher,
V Kale, K Rajeswari, M Karthikeyan 2015 M Mujahid, P Yogeeswari,
D Sriram, UMV Basavanag, E
Díaz-Cervantes, ... RSC advances 5 (129), 106448-106460 2015 SIMULATED CARBON AND PROTON NMR CHEMICAL SHIFTS BASED BINARY
FINGERPRINTS FOR VIRTUAL SCREENING M Karthikeyan WO Patent WO 2014/207670 A1 (http://tinyurl.com/lgpayvu) 2014 Pharmacokinetic modeling of Caco-2 cell
permeability using genetic programming (GP) method R Vyas, P Goel, M Karthikeyan, SS Tambe, BD Kulkarni Letters in Drug Design & Discovery 11 (9), 1112-1118 2014 chemical structure recognition tool M Karthikeyan US Patent US 2014/0301608 A1
(http://patentimages.storage.googleapis.com … 2014 M Karthikeyan ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 248 2014 Active Site-Directed Pose Prediction Programs for Efficient Filtering
of Molecules M Karthikeyan, R Vyas Practical Chemoinformatics, 271-316 2014 Chemical text mining for lead discovery M Karthikeyan, R Vyas Practical chemoinformatics, 415-449 2014 Cloud computing infrastructure development for chemoinformatics M Karthikeyan, R Vyas Practical Chemoinformatics, 501-528 2014 Representation, fingerprinting, and modelling of chemical reactions M Karthikeyan, R Vyas Practical Chemoinformatics, 317-374 2014 Predictive Methods for Organic Spectral Data Simulation M Karthikeyan, R Vyas Practical Chemoinformatics, 375-414 2014 Docking and Pharmacophore Modelling for Virtual Screening M Karthikeyan, R Vyas Practical Chemoinformatics, 195-269 2014 Integration of automated workflow in chemoinformatics for drug
discovery M Karthikeyan, R Vyas Practical Chemoinformatics, 451-499 2014 Machine Learning Methods in Chemoinformatics for Drug Discovery M Karthikeyan, R Vyas Practical Chemoinformatics 1, 133-194 2014 Chemoinformatics Approach for the Design and Screening of Focused
Virtual Libraries M Karthikeyan, R Vyas Practical Chemoinformatics 1, 93-131 2014 Open-Source Tools, Techniques, and Data in Chemoinformatics M Karthikeyan, R Vyas Practical Chemoinformatics, 1-92 2014 M Karthikeyan, R Vyas Springer 2014 Chemical Structure Representations and Applications in Computational
Toxicity M Karthikeyan, R Vyas Computational Toxicology: Volume I, 167-192 2012 ChemTextMiner: An open
source tool kit for mining medical literature abstracts E Jain, M Karthikeyan, Y Pandit, D Pandit, G Nainaru, S Nalwade, R Vyas Nature Precedings, 1-1 2012 ChemTextMiner: An open
source tool kit for mining medical literature abstracts M Karthikeyan, Y Pandit, D Pandit, G Nainaru, S Nalwade, R Vyas, E Jain Nature Publishing Group 2011 Computer Vision based chemical information extraction from digital
images and streaming videos M Karthikeyan ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 242 2011 M Karthikeyan, S Krishnan, AK Pandey, A Bender, A Tropsha Journal of chemical information and modeling
48 (4), 691-703 2008 Harvesting chemical information from the Internet using a distributed
approach: ChemXtreme M Karthikeyan, S Krishnan, AK Pandey, A Bender Journal of chemical information and modeling
46 (2), 452-461 2006 Encoding and decoding of graphical chemical structure as commercial
barcodes M Karthikeyan GAP; 224026 2005 Encoding and decoding graphical chemical structures as two-dimensional
(PDF417) barcodes M Karthikeyan, A Bender Journal of chemical information and modeling
45 (3), 572-580 2005 General melting point prediction based on a diverse compound data set
and artificial neural networks M Karthikeyan, RC Glen, A Bender Journal of chemical information and modeling
45 (3), 581-590 2005 Encoding and Decoding of chemical structures as Commercial Barcodes M Karthikeyan, S Krishnan Accepted for publication 2005 M Karthikeyan Journal of Chemical Information and Computer Sciences 43 (6),
2194-2195 2003 YChemoinformatics tools for combinatorial chemistry M Karthikeyan ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 225, U558-U558 2003 Compressed chemical markup language (CCML)
for compact storage and inventory applications M Karthikeyan, D Uzagare, S Krishnan ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 225, U554-U554 2003 Searching Video Segments through Transcript, Metadata, and SVG Objects M Karthikeyan, D Uzagare, S Krishnan, M
Yang, G Marchionini International Conference on Asian Digital Libraries, 528-528 2002 Text-based chemical information locator from the internet using
commercial barcodes M Karthikeyan, S Krishnan, C Steinbeck Abstracts of Papers of the American Chemical Society 223, 72-CINF 2002 Chemoinformatics: a tool for modern drug discovery M Karthikeyan, S Krishnan International journal of information technology and management 1 (1),
69-82 2002 A Vishal Green Chemistry 4 (4), 325-327 2002 G Pandey, M Karthikeyan, A Murugan The Journal of Organic Chemistry 63 (9), 2867-2872 1998 M Karthikeyan CSIR-National Chemical Laboratory, Pune 1998 G Pandey, A Krishna, K Girija, M Karthikeyan Tetrahedron letters 34 (41), 6631-6634 1993 Feasibility Study on Utilization of Marine Sand in making Concrete M Karthikeyan, EK Reddy G Pandey, M Karthikeyan List of selected US Patents Granted 1.
WO/2013/030850 M Karthikeyan, CHEMICAL STRUCTURE RECOGNITION TOOL
WO - 07.03.2013, Int.Class , G06F 19/00, Appl.No PCT/IN2012/000567 2.
20160140326 M Karthikeyan, SIMULATED CARBON AND PROTON NMR CHEMICAL
SHIFTS BASED BINARY FINGERPRINTS FOR VIRTUAL SCREENING 3.
20210210173 M Karthikeyan, METHOD FOR HARVESTING 3D CHEMICAL
STRUCTURES FROM FILE FORMATS US - 08.07.2021 Int.Class G16C 20/80 Appl.No
16072097 4.
201611011757 M Karthikeyan, REMOTE MONITORING AND CONTROLLING
PHYSICAL PARAMETERS OF A MATERIAL UNDER TRANSPORTATION IN - 02.02.2018
Int.Class G06Q 10/08 Appl.No 201611011757 5.
12. 3527/DEL/2015 M Karthikeyan, AN AUTOMATED REMOTE COMPUTING
METHOD AND SYSTEM BY EMAIL PLATFORM FOR MOLECULAR ANALYSIS IN - 05.05.2017
Int.Class G06F 19/20 Appl.No 3527/DEL/2015 6.
METHOD FOR ENCODING AND DECODING LARGE SCALE MOLECULAR VIRTUAL LIBRARIES INTO A
BARCODE WO2016181412A2, US20180355514A1 Text Book: Practical M Karthikeyan, Chemoinformatics Springer
2014 (ISBN: 978-81-322-1779-4) http://www.springer.com/chemistry/book/978-81-322-1779-4 1. Open-Source Tools,
Techniques, and Data in Chemoinformatics Muthukumarasamy Karthikeyan, Renu Vyas Pages 1-92 2. Chemoinformatics Approach
for the Design and Screening of Focused Virtual Libraries Muthukumarasamy Karthikeyan, Renu Vyas Pages 93-131 3. Machine Learning Methods in
Chemoinformatics for Drug Discovery Muthukumarasamy Karthikeyan, Renu Vyas Pages 133-194 4. Docking and Pharmacophore
Modelling for Virtual Screening Muthukumarasamy Karthikeyan, Renu Vyas Pages 195-269 5. Active Site-Directed Pose
Prediction Programs for Efficient Filtering of Molecules Muthukumarasamy Karthikeyan, Renu Vyas Pages 271-316 6. Representation,
Fingerprinting, and Modelling of Chemical Reactions Muthukumarasamy Karthikeyan, Renu Vyas Pages 317-374 7. Predictive Methods for
Organic Spectral Data Simulation Muthukumarasamy Karthikeyan, Renu Vyas Pages 375-414 8. Chemical Text Mining for
Lead Discovery Muthukumarasamy Karthikeyan, Renu Vyas Pages 415-449 9. Integration of Automated
Workflow in Chemoinformatics for Drug Discovery Muthukumarasamy Karthikeyan, Renu Vyas Pages 451-499 10. Cloud Computing Infrastructure Development for
Chemoinformatics Muthukumarasamy Karthikeyan, Renu Vyas Pages 501-528 M Karthikeyan's Current Areas of research: Artificial
Intelligence: Pioneering Solutions Across Key Global Sectors Today Artificial Intelligence (AI) is the key to innovation, advances
across an array of industries. By harnessing the potential of machine learning
and deep learning, AI delves deep into vast datasets, extracting insights and
catalyzing transformative solutions. Let's delve into the manifold advantages
of AI in reshaping crucial sectors: 1. Health: Personalized and Proactive Care 2. Agriculture: A Revolution in Farming 3. Finance: Streamlined Operations and Enhanced Security 4. Materials: Accelerated Discovery and Design 5. Sustainability: A Blueprint for a Greener Future 6. Energy: Smart Grids and Sustainable Solutions 7. Environment: Monitoring, Management, and Mitigation [click to view PCB] Open Source PCB for Education and research Internet of Chemical Things, AI, Bigdata, Tutorials, Crypto etc About Dr M.Karthikeyan: (What Claude AI thinks!) About Dr M.Karthikeyan: (What Grok AI thinks!)
2) WAZOKU global award for the year 2023 for solving problems related to BIG
DATA multidimensional data analysis.
3) WAZOKU global award Winner
(Angilini Pharma) for the year 2024 on Novel target identification
for EPILEPSY using digital approaches
1
1989
B.Sc
Chemistry,
(First Class)
Pondicherry
University
2
1991
Pondicherry University
(1992-97)
(Synthesis)
CSIR-JRF (CSIR-NCL Pune)
2003-4
2007-8
2012-14
2011-14

1) ICCS - 4 Conference (Chemical Structure Association Trust) Student Bursary Award for the development and presentation of "Interactive Chemical Information System", [click] ICIS (c) 1995 Copyright (CSIR-National Chemical Laboratory) and
2) Commendation Certificate by Defence Research and Development Organization (DRDO),
New Delhi, 26 Jan 1999
3) DST BOYSCAST Award (April 2003- March 2004) for
Vising Scientist at The School of Pharmacy University of Northcarolina, Chapel Hill,
USA contributed in the area of ML, QSAR for anticancer drug design.
4) A recipient of DBT Overseas Associate Award Visiting Scientist (April 2007- March 2008)
at The School of Pharmacy University of Northcarolina, Chapel Hill,
USA .
Dr. Muthukumarasamy Karthikeyan is a Chief Scientist in Chemical Engineering and Process Development at CSIR-National Chemical Laboratory, Pune. His academic background spans organic chemistry (Ph.D. from Pune University), computer science (M.Sc. from Anna University), and business (MBA from IGNOU), complemented by research fellowships at the University of North Carolina, Chapel Hill. His work bridges synthetic organic chemistry with cutting-edge digital technologies — including chemoinformatics, AI, machine learning, big data analytics, cloud computing, and the Internet of Chemical Things (IoCT). He has received multiple prestigious honors, including a 2015 InnoCentive Global Award from Stanford University Law School and two WAZOKU Global Awards (2023 and 2024) for solving challenges in big data analysis and epilepsy drug target identification. As a researcher, he holds six US patents, has co-authored a Springer textbook on practical chemoinformatics, and has published over 40 papers spanning drug discovery, virtual screening, and AI-driven molecular modeling. He is currently focused on applying AI and humanoid robotics to chemical research, and is working to influence multi-disciplinary education in Chemistry, Biology, Medicine applying IoT, AI, and IoCT for students across India.
Dr. Muthukumarasamy Karthikeyan, Chief Scientist at the CSIR-National Chemical Laboratory (CSIR-NCL) in Pune.
A distinguished researcher with over three decades of experience, Dr. Karthikeyan is a pioneer at the intersection of synthetic organic chemistry, chemoinformatics, artificial intelligence, robotics, and the Internet of Chemical Things (IoCT). He holds a Ph.D. in Organic Chemistry from Pune University and an additional M.Sc. in Computer Science, blending deep domain expertise with advanced computational skills.
He is the author of the widely acclaimed textbook Practical Chemoinformatics (Springer, 2014) and holds multiple international patents in chemical structure recognition, virtual screening, and remote monitoring technologies. His groundbreaking work has earned global recognition, including the Innocentive Award (2015) and two WAZOKU global awards (2023 and 2024) for innovations in big data analysis and AI-driven target identification for epilepsy. Dr. Karthikeyan is deeply passionate about democratizing knowledge in AI, IoT, and IoCT, with a strong commitment to open education, precision agriculture, healthcare, and developing humanoids for chemical environments.