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

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.

P.  Goel, Bapat, S., Vyas, R., Tambe, A., and Tambe, S. S., ?Genetic programming based quantitative structure-retention relationships for the prediction of Kovats retention indices?, Journal of Chromatography A, vol. 1420, pp. 98-109, 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.

K.  Shrinivas, Kulkarni, R. P., Shaikh, S., Ghorpade, R. V., Vyas, R., Tambe, S. S., Ponrathnam, S., and Kulkarni, B. D., ?Prediction of reactivity ratios in free radical copolymerization from monomer resonance-polarity (Q-e) parameters: genetic programming-based models?, International Journal of Chemical Reactor Engineering, vol. 14, no. 1, pp. 361-372, 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.

V.  Nalla, Shaikh, A., Bapat, S., Vyas, R., Karthikeyan, M., Yogeeswari, P., Sriram, D., and Muthukrishnan, M., ?Identification of potent chromone embedded [1,2,3]-triazoles as novel anti-tubercular agents?, Royal Society Open Science, vol. 5, no. 4, p. Article Number: 171750, 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.

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.

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

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.