Muthukumarasamy Karthikeyan , Ph.D., 

 

[LinkedIn] [LinkedIn Presentations] [Wikipedia] [Google Scholar] [Academic Site (Official CSIR-NCL)]

 

1. 

Name and full correspondence address 

Dr. Muthukumarasamy Karthikeyan 

Chief Scientist 

Chemical Engineering and Process Development 

CSIR-National Chemical Laboratory, Pune 

2. 

Email(s) and contact number(s) 

m.karthikeyan@ncl.res.in, karthincl@gmail.com 

Lab no.+91-(0)20-25902483 

3. 

Institution 

CSIR-National Chemical Laboratory 

4. 

Date of Birth 

7th December 1968 

5. 

Gender (M/F/T) 

M 

 

Academic Qualification / Fellowships (Overseas): 

Sl

Degree 

Yearhttps://karthincl.neocities.org/karthikeyan%20CURRICULUM%20VITAE_files/image001.png 

Subjecthttps://karthincl.neocities.org/karthikeyan%20CURRICULUM%20VITAE_files/image001.png 

University/Institute 

https://karthincl.neocities.org/karthikeyan%20CURRICULUM%20VITAE_files/image001.png1 

B.Sc . Chemistry

https://karthincl.neocities.org/karthikeyan%20CURRICULUM%20VITAE_files/image001.png1989 

https://karthincl.neocities.org/karthikeyan%20CURRICULUM%20VITAE_files/image001.pngB.Sc Chemistry,
(First Class) 

Tagore Arts College 
Pondicherry University

https://karthincl.neocities.org/karthikeyan%20CURRICULUM%20VITAE_files/image001.png2 

M.Sc. Chemistry

https://karthincl.neocities.org/karthikeyan%20CURRICULUM%20VITAE_files/image001.png1991 

MSc Chemistry 

(First Class)

Center for PG Studies 
Pondicherry University 

3 

Ph.D. Chemistry
(1992-97)

1998 

Organic Chemistry 
(Synthesis)

Pune University
CSIR-JRF (CSIR-NCL Pune) 

4 

DST BOYSCAST Fellow

https://karthincl.neocities.org/karthikeyan%20CURRICULUM%20VITAE_files/image002.png2003-4 

Chemoinformatics 

University of Northcarolina, Chapel Hill, NC, USA

5 

DBT Overseas Associate 

https://karthincl.neocities.org/karthikeyan%20CURRICULUM%20VITAE_files/image002.png2007-8 

Chemoinformatics 

University of Northcarolina, Chapel Hill, NC, USA

6 

M.Sc. Computer Science

https://karthincl.neocities.org/karthikeyan%20CURRICULUM%20VITAE_files/image002.png2012-14 

Computer Science (First Class) 

Anna University, MIT Campus, Chennai 

7 

PG Diploma (MBA) 

https://karthincl.neocities.org/karthikeyan%20CURRICULUM%20VITAE_files/image002.png2011-14 

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 

https://karthincl.neocities.org/karthikeyan%20CURRICULUM%20VITAE_files/image002.png 

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 

 


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:  
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 .

Global Awards:
A winner of 1) Innocentive global award (Stanford University Law School) for the year 2015

 





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

 
 

Mission to Teach IoCT, Chemoinformatics, AI, Tutorials to Lakhs Indian Students (Pl contact: 9th-12th grades )

 

 


 

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)

 

List of Selected Publications

 

1.       Intramolecular nucleophilic addition of silylenol ether to photosensitized electron transfer (PET) generated arene radical cations: a novel non-reagent based carboannulation reaction Pandey, Ganesh, Krishna, A, Girija, K, M. Karthikeyan, 1993 Tetrahedron letters 34 6631-6634

2.       Photoinduced electron transfer (PET) promoted carboannulation strategy: arene radical cation in carbon-carbon bond formation reaction M. Karthikeyan, 1998 CSIR-National Chemical Laboratory, Pune

3.       New intramolecular alpha-arylation strategy of ketones by the reaction of silyl enol ethers to photosensitized electron transfer generated arene radical cations: construction of benzannulated and benzospiroannulated compounds Pandey, Ganesh, M. Karthikeyan, Murugan, A, 1998 The Journal of Organic Chemistry 63 2867-2872

4.       Searching Video Segments through Transcript, Metadata, and SVG Objects M. Karthikeyan, Uzagare, Deepak, Krishnan, Subramanian, Yang, Meng, Marchionini, Gary, 2002 Digital Libraries: People, Knowledge, and Technology: 5th International Conference on Asian Digital Libraries, ICADL 2002 Singapore, December 11-14, 2002 Proceedings 5 528-528

5.       EPZ-10 catalyzed regioselective transformation of alkenes into iodo ethers, iodohydrins and 2-iodomethyl-2, 3-dihydrobenzofurans Vishal, A, M. Karthikeyan 2002 Green Chemistry 4 325-327

6.       Chemoinformatics: a tool for modern drug discovery M. Karthikeyan, Krishnan, Subramanian, 2002 International journal of information technology and management 1 69-82

7.       PharmTree 2.1 M. Karthikeyan, 2003 Journal of Chemical Information and Computer Sciences 43 2194-2195

8.       Encoding and decoding of graphical chemical structure as commercial barcodes M. Karthikeyan, 2005 GAP, 224026

9.       General melting point prediction based on a diverse compound data set and artificial neural networks M. Karthikeyan, Glen, Robert C, Bender, Andreas, 2005 Journal of chemical information and modeling 45 581-590

10.   Encoding and decoding graphical chemical structures as two-dimensional (PDF417) barcodes M. Karthikeyan, Bender, Andreas, 2005 Journal of chemical information and modeling 45 572-580

11.   Harvesting chemical information from the Internet using a distributed approach: ChemXtreme M. Karthikeyan, Krishnan, Subramanian, Pandey, Anil Kumar, Bender, Andreas, 2006 Journal of chemical information and modeling 46 452-461

12.   Distributed chemical computing using ChemStar: an open source java remote method invocation architecture applied to large scale molecular data from PubChem M. Karthikeyan, Krishnan, Subramanian, Pandey, Anil Kumar, Bender, Andreas, Tropsha, Alexander, 2008 Journal of chemical information and modeling 48 691-703

13.   ChemTextMiner: An open source tool kit for mining medical literature abstracts M. Karthikeyan, Pandit, Yogesh, Pandit, Deepak, Nainaru, Ganesh, Nalwade, Sunil, Renu Vyas, Jain, Esha, 2011 Nature Publishing Group

14.   Chemical Structure Representations and Applications in Computational Toxicity M. Karthikeyan, Renu Vyas, 2012 Computational Toxicology: Volume I 167-192

15.   ChemTextMiner: An open source tool kit for mining medical literature abstracts Jain, Esha, M. Karthikeyan, Pandit, Yogesh, Pandit, Deepak, Nainaru, Ganesh, Nalwade, Sunil, Renu Vyas, 2012 Nature Precedings 01-Jan

16.   Pharmacokinetic modeling of Caco-2 cell permeability using genetic programming (GP) method Renu Vyas, Goel, Purva, M. Karthikeyan, Tambe, SS, Kulkarni, BD, 2014 Letters in Drug Design & Discovery 11 1112-1118

17.   Practical chemoinformatics M. Karthikeyan, Renu Vyas, 2014 Springer

18.   A study of applications of machine learning based classification methods for virtual screening of lead molecules Renu Vyas, Bapat, Sanket, Jain, Esha, S Tambe, Sanjeev, M. Karthikeyan, D Kulkarni, Bhaskar, 2015 Combinatorial Chemistry & High Throughput Screening 18 658-672

19.   Role of open source tools and resources in virtual screening for drug discovery M. Karthikeyan, Renu Vyas, 2015 Combinatorial chemistry & high throughput screening 18 528-543

20.   Role of chemical reactivity and transition state modeling for virtual screening M. Karthikeyan, Renu Vyas, S Tambe, Sanjeev, Radhamohan, Deepthi, D Kulkarni, Bhaskar, 2015 Combinatorial Chemistry & High Throughput Screening 18 638-657

21.   MegaMiner: a tool for lead identification through text mining using chemoinformatics tools and cloud computing environment M. Karthikeyan, Pandit, Yogesh, Pandit, Deepak, Renu Vyas, 2015 Combinatorial Chemistry & High Throughput Screening 18 591-603

22.   ChemScreener: A distributed computing tool for scaffold based virtual screening M. Karthikeyan, Pandit, Deepak, Renu Vyas, 2015 Combinatorial chemistry & high throughput screening 18 544-561

23.   Pharmacophore and docking based virtual screening of validated Mycobacterium tuberculosis targets Renu Vyas, M. Karthikeyan, Nainaru, Ganesh, Muthukrishnan, Murugan, 2015 Combinatorial Chemistry & High Throughput Screening 18 624-637

24.   Prediction of Bioactive Compounds Using Computed NMR Chemical Shifts M. Karthikeyan, Ramanpillai Rajamohanan, Pattuparambil, Renu Vyas, 2015 Combinatorial Chemistry & High Throughput Screening 18 562-576

25.   Design and development of ChemInfoCloud: an integrated cloud enabled platform for virtual screening M. Karthikeyan, Pandit, Deepak, Bhavasar, Arvind, Renu Vyas, 2015 Combinatorial Chemistry & High Throughput Screening 18 604-619

26.   Editorial (Thematic Issue: Design and Development of New Chemoinformatics Tools for Virtual Screening) M. Karthikeyan, Renu Vyas, 2015 Combinatorial Chemistry & High Throughput Screening 18 526-527

27.   Protein Ligand Complex Guided Approach for Virtual Screening M. Karthikeyan, Pandit, Deepak, Renu Vyas, 2015 Combinatorial Chemistry & High Throughput Screening 18 577-590

28.   Spirochromone-chalcone conjugates as antitubercular agents: synthesis, bio evaluation and molecular modeling studies Mujahid, M, Yogeeswari, P, Sriram, D, Basavanag, UMV, Díaz-Cervantes, Erik, Córdoba-Bahena, Luis, Robles, Juvencio, Gonnade, RG, M. Karthikeyan, Renu Vyas, 2015 RSC advances 5 106448-106460

29.   Assessing therapeutic potential of molecules: molecular property diagnostic suite for tuberculosis (MPDS^ TB)(MPDS TB) Gaur, Anamika Singh, Bhardwaj, Anshu, Sharma, Arun, John, Lijo, Vivek, M Ram, Tripathi, Neha, Bharatam, Prasad V, Kumar, Rakesh, Janardhan, Sridhara, Mori, Abhaysinh, M. Karthikeyan 2017 Journal of Chemical Sciences 129 515-531

30.   Leukemia Cancer Detection Using Image Analytics:(Comparative Study) Belhekar, Akshay, Gagare, Kumar, Bedse, Ritesh, Bhelkar, Yugandhar, Rajeswari, K, M. Karthikeyan, 2019 5th International Conference On Computing, Communication, Control And Automation (ICCUBEA) 01-Jun

31.   Design of novel drug-like molecules using informatics rich secondary metabolites analysis of Indian medicinal and aromatic plants Karade, Divya, Vijayasarathi, Durairaj, Kadoo, Narendra, Renu Vyas, Ingle, PK, M. Karthikeyan, 2020 Combinatorial Chemistry & High Throughput Screening 23 1113-1131

32.   Bibliometric analysis of named entity recognition for chemoinformatics and biomedical information extraction of ovarian cancer Khedkar, Vijayshri, Fernandes, Charlotte, Desai, Devshi, Mansi, R, Chavan, Gurunath, Tidke, Sonali Kothari, M. Karthikeyan, 2021 Lincoln: Library Philosophy and Practice, University of Nebraska 01-Oct

33.   Generalized NRTL model for predicting vapor-liquid equilibrium data from activity coefficient of binary component systems: using molecular descriptors Behhara, Annishh, Badrinarayanan, Danush Sai Rudrapatti, Rahman, Imran, M. Karthikeyan, 2022 ACMS 2022, April 14-16, 2022, IIChE, Kolkata

34.   A Review on Computational Analysis of Big Data in Breast Cancer for Predicting Potential Biomarkers Shaikh, Nilofer, Bapat, Sanket, M. Karthikeyan, Renu Vyas, 2022 Current topics in medicinal chemistry 22 1793-1810

35.   BESFA: bioinformatics based evolutionary, structural & functional analysis of Prostate, Placenta, Ovary, Testis, and Embryo (POTE) paralogs Qazi, Sahar, Jit, Bimal Prasad, Das, Abhishek, M. Karthikeyan, Saxena, Amit, Ray, MD, Singh, Angel Rajan, Raza, Khalid, Jayaram, B, Sharma, Ashok, 2022 Heliyon 8

36.   Fine-tuning ASR Model Performance on Indian Regional Accents for Accurate Chemical Term Prediction in Audio Kothari, Sonali, Chiwhane, Shwetambari, Satya, Rithwik, Ansari, Md Asad, Mehta, Shreeja, Naranatt, Pranav, M. Karthikeyan, 2023 International Journal of Intelligent Systems and Applications in Engineering 11 485-494

37.   Cancer XAI: A Responsible Model for Explaining Cancer Drug Prediction Models Kothari, Sonali, Patil, Rutuja Rajendra, Sharma, Shivanandana, Kazi, Aqsa, D'Silva, Michela, Shejwal, Sanskruti, M. Karthikeyan, 2023 International Journal of Intelligent Systems and Applications in Engineering 11 472-484

38.   Web Scraping for Ovarian Cancer Detection: Utilizing Open-Source Whisper AI for Identifying Relevant Terminology and Improving Early Diagnosis Khedkar, Vijayshri, Bagane, Pooja, Kothari, Sonali, Gupta, Anubha, Singh, Utkarsh, Gupta, Sahil, Agrawal, Tanya, M. Karthikeyan, 2023 International Journal of Intelligent Systems and Applications in Engineering 11 652-658

39.   Comprehensive molecular docking and dynamic simulations for drug repurposing of clinical drugs against multiple cancer kinase targets Shaikh, Nilofer, Linthoi, RK, Swamy, KV, M. Karthikeyan, Renu Vyas, 2023 Journal of Biomolecular Structure and Dynamics 41 7735-7743

40.   An explainable AI-assisted web application in cancer drug value prediction Kothari, Sonali, Sharma, Shivanandana, Shejwal, Sanskruti, Kazi, Aqsa, D'Silva, Michela, M. Karthikeyan, 2024 MethodsX 12 102696

 

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 

US9558403B2, WO2013030850A2 

2.       20160140326 M Karthikeyan, SIMULATED CARBON AND PROTON NMR CHEMICAL SHIFTS BASED BINARY FINGERPRINTS FOR VIRTUAL SCREENING 

EP3014504B1, US10216910B2 

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 

US20210210173A1: 

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 

US10628720B2, WO2017175243A1: 

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 

US10467068B2 

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