M.  Karthikeyan and Bender, A., ?Encoding and decoding graphical chemical structures as two-dimensional (PDF417) barcodes?, Journal of Chemical Information and Modeling, vol. 45, no. 3, pp. 572-580, 2005.

M.  Karthikeyan, Glen, R. C., and Bender, A., ?General melting point prediction based on a diverse compound data set and artificial neural networks?, Journal of Chemical Information and Modeling, vol. 45, no. 3, pp. 581-590, 2005.

M.  Karthikeyan, Krishnan, S., Pandey, A. K., and Bender, A., ?Harvesting chemical information from the Internet using a distributed approach: chemxtreme?, Journal of Chemical Information and Modeling, vol. 46, no. 2, pp. 452-461, 2006.

S.  R. Kumar, Prabhune, A., Pundle, A. V., Karthikeyan, M., and Suresh, C. G., ?Tryptophan residue is identified in the substrate binding of penicillin G acylase from Kluyvera citrophila?, Enzyme and Microbial Technology, vol. 40, no. 5, pp. 1389-1397, 2007.

M.  Karthikeyan, Krishnan, S., Pandey, A. Kumar, Bender, A., and Tropsha, A., ?Distributed chemical computing using chemstar: an open source java remote method invocation architecture applied to large scale molecular data from pubchem?, Journal of Chemical Information and Modeling, vol. 48, no. 4, pp. 691-703, 2008.

M.  Karthikeyan, ?Computer vision based chemical information extraction from digital images and streaming videos?, in 242nd National Meeting of the American-Chemical-Society (ACS), 1155 16th ST, NW, Washington, DC 20036 USA, 2011, vol. 242.

M.  Karthikeyan, ?ChemInfoCloud: opensource based cloud compatible chemical textmining tools for harvesting largescale medical literature?, 248th National Meeting of the American-Chemical-Society (ACS), vol. 248. American Chemical Society, 1155 16th ST, NW, Washington, DC 20036 USA, p. Meeting Abstract: 69-CINF, 2014.

M.  Karthikeyan and Vyas, R., ?Chemoinformatics approach for the design and screening of focused virtual libraries?, in Practical Chemoinformatics, India: Springer, 2014, pp. 93-131.

M.  Karthikeyan, ?Docking and pharmacophore modelling for virtual screening?, in  Practical Chemoinformatics, Springer, 2014, pp. 195 - 269.

M.  Karthikeyan and Vyas, R., ?Machine learning methods in chemoinformatics for drug discovery?, in Practical Chemoinformatics, Springer, 2014, pp. 133-194.

M.  Karthikeyan, ?Open-source tools, techniques, and data in chemoinformatics?, in Practical Chemoinformatics, Springer, 2014, pp. 1-92.

R.  Vyas, Goel, P., Karthikeyan, M., Tambe, S. S., and Kulkarni, B. D., ?Pharmacokinetic modeling of caco-2 cell permeability using genetic programming (GP) method?, Letters in Drug Design & Discovery, vol. 11, no. 9, pp. 1112-1118, 2014.

M.  Karthikeyan, Nimje, D., Pahujani, R., Tyagi, K., Bapat, S., Vyas, R., and Padmakumar, K. Pillai, ?Chemoinformatics approach for building molecular networks from marine organisms?, Combinatorial Chemistry & High Throughput Screening, vol. 18, no. 7, pp. 673-684, 2015.

M.  Karthikeyan, Pandit, D., and Vyas, R., ?ChemScreener: a distributed computing tool for scaffold based virtual screening?, Combinatorial Chemistry & High Throughput Screening, vol. 18, no. 6, pp. 544-561, 2015.

M.  Karthikeyan, Pandit, D., Bhavasar, A., and Vyas, R., ?Design and development of cheminfocloud: an integrated cloud enabled platform for virtual screening?, Combinatorial Chemistry & High Throughput Screening, vol. 18, no. 6, pp. 604-619, 2015.

M.  Karthikeyan and Vyas, R., ?Design and development of new chemoinformatics tools for virtual screening?, Combinatorial Chemistry & High Throughput Screening, vol. 18, no. 6, pp. 526-527, 2015.

M.  Karthikeyan, Pandit, Y., Pandit, D., and Vyas, R., ?MegaMiner: a tool for lead identification through text mining using chemoinformatics tools and cloud computing environment?, Combinatorial Chemistry & High Throughput Screening, vol. 18, no. 6, pp. 591-603, 2015.

R.  Vyas, Karthikeyan, M., Nainaru, G., and Muthukrishnan, M., ?Pharmacophore and docking based virtual screening of validated mycobacterium tuberculosis targets?, Combinatorial Chemistry & High Throughput Screening, vol. 18, no. 7, pp. 624-637, 2015.

M.  Karthikeyan, Rajamohanan, P. Ramanpilla, and Vyas, R., ?Prediction of bioactive compounds using computed NMR chemical shifts?, Combinatorial Chemistry & High Throughput Screening, vol. 18, no. 6, pp. 562-576, 2015.

M.  Karthikeyan, Pandit, D., and Vyas, R., ?Protein ligand complex guided approach for virtual screening?, Combinatorial Chemistry & High Throughput Screening, vol. 18, no. 6, pp. 577-590, 2015.

M.  Karthikeyan, Vyas, R., Tambe, S. S., Radhamohan, D., and Kulkarni, B. D., ?Role of chemical reactivity and transition state modeling for virtual screening?, Combinatorial Chemistry & High Throughput Screening, vol. 18, no. 7, pp. 638-657, 2015.

M.  Karthikeyan and Vyas, R., ?Role of data and methods in chemoinformatics for virtual screening?, Combinatorial Chemistry & High Throughput Screening, vol. 18, no. 7, pp. 622-623, 2015.

M.  Karthikeyan and Vyas, R., ?Role of open source tools and resources in virtual screening for drug discovery?, Combinatorial Chemistry & High Throughput Screening, vol. 18, no. 6, pp. 528-543, 2015.

M.  Mujahid, Perumal, Y., Sriram, D., Basavanag, U. M. V., D?az-Cervantes, E., Cordoba-Bahena, L., Robles, J., Gonnade, R. Ghanshyam, Karthikeyan, M., Vyas, R., and M. Krishnan, M., ?Spirochromone-chalcone conjugates as antitubercular agents: synthesis, bio evaluation and molecular modeling studies?, RSC Advances, vol. 5, no. 129, 2015.

R.  Vyas, Bapat, S., Jain, E., Tambe, S. S., Karthikeyan, M., and Kulkarni, B. D., ?Study of applications of machine learning based classification methods for virtual screening of lead molecules?, Combinatorial Chemistry & High Throughput Screening, vol. 18, no. 7, pp. 658-672, 2015.

R.  Vyas, Bapat, S., Jain, E., Karthikeyan, M., Tambe, S., and Kulkarni, B. D., ?Building and analysis of protein-protein interactions related to diabetes mellitus using support vector machine, biomedical text mining and network analysis?, Computational Biology and Chemistry, vol. 65, pp. 37-44, 2016.

M.  Karthikeyan and Vyas, R., ?ChemEngine: harvesting 3D chemical structures of supplementary data from PDF files?, Journal of Cheminformatics, vol. 8, p. Article Number: 73, 2016.

M.  Karthikeyan and Vyas, R., ?Biomedical literature mining for protein-protein interactions analysis using electronic mailing system?, in 253rd National Meeting of the American-Chemical-Society (ACS) on Advanced Materials, Technologies, Systems, and Processes,  San Francisco, CA, 2017.

M.  Karthikeyan, Pahujani, R., and Vyas, R., ?VIMAL: A chemoinformatics toolkit for design of novel antiviral agents through textmining of scientific literature?, in 253rd National Meeting of the American-Chemical-Society (ACS) on Advanced Materials, Technologies, Systems, and Processes, San Francisco, CA, 2017.

R.  Vyas, Bapat, S., Goel, P., Karthikeyan, M., Tambe, S. S., and Kulkarni, B. D., ?Application of genetic programming (GP) formalism for building disease predictive models from protein-protein interactions (PPI) data?, IEEE-ACM Transactions on Computational Biology and Bioinformatics, vol. 15, no. 1, pp. 27-37, 2018.

M.  Karthikeyan and Vyas, R., ?CCCTK (Compute Cure for Cancer ToolKit) an open source drug discovery platform for design of novel anti-cancer agents?, in 255th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nexus of Food, Energy, and Water, New Orleans, LA, 2018.

M.  Karthikeyan, ?CCCTK: High performance molecular informatics toolkit for the design of anti-cancer molecule?, in 256th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nanoscience, Nanotechnology and Beyond,  Boston, MA, 2018.

G.  Banik, Karthikeyan, M., Nedwed, K., Kunitsky, K., D'Souza, M., and Abshear, T., ?Impact of stereochemistry on sharing chemical structures?, in 255th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nexus of Food, Energy, and Water, New Orleans, LA, 2018.

S.  Bapat, Vyas, R., and Karthikeyan, M., ?Exploring energy profiles of protein-protein interactions (PPIs) Using DFT method?, Letters in Drug Design & Discovery, vol. 16, no. 6, pp. 670-677, 2019.

A.  Belhekar, Gagare, K., Bedse, R., Bhelkar, Y., Rajeswari, K., and Karthikeyan, M., ?Leukemia cancer detection using image analytics : (comparative study)?, in 2019 5th International Conference On Computing, Communication, Control And Automation (ICCUBEA), Pune, India, 2019.

A. Kumar Yadav, Chilukuri, H., Kumari, L. Raj, Karthikeyan, M., and Fernandes, M., ?p-Nitrophenylcarbonates: a new class of compounds for chemodosimetric colorimetric fluoride anion sensing detectable by the naked eye?, ChemistrySelect, vol. 4, no. 5, pp. 1830-1833, 2019.

S.  Bapat, Viswanadh, N., Mujahid, M., Shirazi, A. Nasrolahi, Tiwari, R., Parang, K., Karthikeyan, M., Muthukrishnan, M., and Vyas, R., ?Synthesis, biological evaluation and molecular modeling studies of novel chromone/Aza-chromone fused ?-aminophosphonates as Src kinase inhibitors?, Journal of Scientific and Industrial Research, vol. 78, no. 2, pp. 111-117, 2019.

V. B.  Rajput, Karthikeyan, M., and Ramasamy, S., ?Zebrafish acid ceramidase: expression in Pichia pastoris GS115and biochemical characterization?, International Journal of Biological Macromolecules, vol. 122, pp. 587-593, 2019.

D.  Karade, Vijayasarathi, D., Kadoo, N., Vyas, R., Ingle, P. K., and Karthikeyan, M., ?Design of novel drug-like molecules using informatics rich secondary metabolites analysis of Indian medicinal and aromatic plants?, Combinatorial Chemistry & High Throughput Screening, vol. 23, no. 10, pp. 1113-1131, 2020.

S.  Qazi, Jit, B. Prasad, Das, A., Karthikeyan, M., Saxena, A., Ray, M. D., Singh, A. Rajan, Raza, K., Jayaram, B., and Sharma, A., ?BESFA: bioinformatics based evolutionary, structural & functional analysis of prostate, Placenta, Ovary, Testis, and Embryo (POTE) paralogs?, Heliyon, vol. 8, no. 9, p. e10476, 2022.

N.  Shaikh, Bapat, S., Karthikeyan, M., and Vyas, R., ?Review on computational analysis of big data in breast cancer for predicting potential biomarkers?, Current Topics in Medicinal Chemistry, vol. 22, no. 21, pp. 1793-1810, 2022.

N.  Shaikh, Linthoi, R. K., ,, Karthikeyan, M., and Vyas, R., ?Comprehensive molecular docking and dynamic simulations for drug repurposing of clinical drugs against multiple cancer kinase targets?, Journal of Biomolecular Structure and Dynamics, vol. 41, no. 16, pp. 7735-7743, 2023.

B. R.  Dayama, Mahadik, V. A., Somani, D., Shinde, B. A., Kondhare, K. R., Karthikeyan, M., and Kadoo, N. Y., ?Transcriptome analyses reveal TaWRKY41 as a potential candidate governing spot blotch resistance in wheat?, Physiology and Molecular Biology of Plants, vol. 31, no. 4, pp. 591-608, 2025.