S.No.	Authors	Title	Journal	Volume	Pages	Year
1	#Kumar, Y Bhargav#Kumar, Nandan#John, Lijo#Mahanta, Hridoy Jyoti#Vaikundamani, S#Nagamani, Selvaraman#Sastry, G Madhavi#Sastry, G Narahari	Analyzing the cation-aromatic interactions in proteins: Cation-aromatic	Proteins	92	179-191	2024
2	#Deb, Jyotirmoy#Saikia, Lakshi#Dihingia, Kripa Dristi#Sastry, G Narahari	ChatGPT in the material design: Selected case studies to assess the	J. Chem. Inf. Model.	64	799-811	2024
3	#Priyadarsinee, Lipsa#Jamir, Esther#Nagamani, Selvaraman#Mahanta, Hridoy Jyoti#Kumar, Nandan#John, Lijo#Sarma, Himakshi#Kumar, Asheesh#Gaur, Anamika Singh#Sahoo, Rosaleen#Vaikundamani, S#Murugan, N Arul#Priyakumar, U Deva#Raghava, G P S#Bharatam, Prasad V#Parthasarathi, Ramakrishnan#Subramanian, V#Sastry, G Madhavi#Sastry, G Narahari	Molecular Property Diagnostic Suite for COVID-19 (MPDSCOVID-19): an	GigaByte	2024	gigabyte114	2024
4	#Kumar, Y Bhargav#Kumar, Nandan#Vaikundamani, S#Nagamani, Selvaraman#Mahanta, Hridoy Jyoti#Sastry, G Madhavi#Sastry, G Narahari	Analyzing the aromatic-aromatic interactions in proteins: A2ID 2.0	Int. J. Biol. Macromol.	253	127207	2023
5	#Kiewhuo, Kikrusenuo#Priyadarsinee, Lipsa#Sarma, Himakshi#Sastry, G Narahari####	Molecular dynamics simulations reveal the effect of mutations in the RING	J. Biomol. Struct. Dyn.	41	12734-12752	2023
6	#John, Lijo#Nagamani, Selvaraman#Mahanta, Hridoy Jyoti#Vaikundamani, S#Kumar, Nandan#Kumar, Asheesh#Jamir, Esther#Priyadarsinee, Lipsa#Sastry, G Narahari	Molecular Property Diagnostic Suite Compound Library (MPDS-CL): a	Mol. Divers.			2023
7	#Jamir, Esther#Sarma, Himakshi#Priyadarsinee, Lipsa#Kiewhuo, Kikrusenuo#Nagamani, Selvaraman#Sastry, G Narahari	Polypharmacology guided drug repositioning approach for SARS-CoV2	PLoS One	18		2023
8	#Singh Gaur, Anamika#Nagamani, Selvaraman#Priyadarsinee, Lipsa#Mahanta, Hridoy J#Parthasarathi, Ramakrishnan#Sastry, G Narahari	Galaxy for open-source computational drug discovery solutions	Expert Opin. Drug Discov.	18	579-590	2023
9	#Mazumdar, Bitopan#Deva Sarma, Pankaj Kumar#Mahanta, Hridoy Jyoti#Sastry, G Narahari#	Machine learning based dynamic consensus model for predicting blood-brain	Comput. Biol. Med.	160	106984	2023
10	#Gaur, Anamika Singh#John, Lijo#Kumar, Nandan#Vivek, M Ram#Nagamani, Selvaraman#Mahanta, Hridoy Jyoti#Sastry, G Narahari	Towards systematic exploration of chemical space: building the fragment	Mol. Divers.	27	1459-1468	2023
11	#Bhargav Kumar, Y.#Kumar, Nandan#Narahari Sastry, G.	First-principles calculations on the micro-solvation of 3d-transition metal ions: solvation versus splitting water	Theoretical Chemistry Accounts	142	35	2023
12	#Bhargav Kumar, Y.#Kumar, Nandan#Narahari Sastry, G.	First-principles calculations on the micro-solvation of 3d-transition metal ions: solvation versus splitting water	Theoretical Chemistry Accounts	142	35	2023
13	#Kumar, Y Bhargav#Kumar, Nandan#John, Lijo#Mahanta, Hridoy Jyoti#Vaikundamani, S#Nagamani, Selvaraman#Sastry, G Madhavi#Sastry, G Narahari	Analyzing the cation-aromatic interactions in proteins: Cation-aromatic	Proteins	92	179-191	2024
14	#Deb, Jyotirmoy#Saikia, Lakshi#Dihingia, Kripa Dristi#Sastry, G Narahari	ChatGPT in the material design: Selected case studies to assess the	J. Chem. Inf. Model.	64	799-811	2024
15	#Priyadarsinee, Lipsa#Jamir, Esther#Nagamani, Selvaraman#Mahanta, Hridoy Jyoti#Kumar, Nandan#John, Lijo#Sarma, Himakshi#Kumar, Asheesh#Gaur, Anamika Singh#Sahoo, Rosaleen#Vaikundamani, S#Murugan, N Arul#Priyakumar, U Deva#Raghava, G P S#Bharatam, Prasad V#Parthasarathi, Ramakrishnan#Subramanian, V#Sastry, G Madhavi#Sastry, G Narahari	Molecular Property Diagnostic Suite for COVID-19 (MPDSCOVID-19): an	GigaByte	2024	gigabyte114	2024
16	#Kumar, Y Bhargav#Kumar, Nandan#Vaikundamani, S#Nagamani, Selvaraman#Mahanta, Hridoy Jyoti#Sastry, G Madhavi#Sastry, G Narahari	Analyzing the aromatic-aromatic interactions in proteins: A2ID 2.0	Int. J. Biol. Macromol.	253	127207	2023
17	#Kiewhuo, Kikrusenuo#Priyadarsinee, Lipsa#Sarma, Himakshi#Sastry, G Narahari####	Molecular dynamics simulations reveal the effect of mutations in the RING	J. Biomol. Struct. Dyn.	41	12734-12752	2023
18	#John, Lijo#Nagamani, Selvaraman#Mahanta, Hridoy Jyoti#Vaikundamani, S#Kumar, Nandan#Kumar, Asheesh#Jamir, Esther#Priyadarsinee, Lipsa#Sastry, G Narahari	Molecular Property Diagnostic Suite Compound Library (MPDS-CL): a	Mol. Divers.			2023
19	#Jamir, Esther#Sarma, Himakshi#Priyadarsinee, Lipsa#Kiewhuo, Kikrusenuo#Nagamani, Selvaraman#Sastry, G Narahari	Polypharmacology guided drug repositioning approach for SARS-CoV2	PLoS One	18		2023
20	#Singh Gaur, Anamika#Nagamani, Selvaraman#Priyadarsinee, Lipsa#Mahanta, Hridoy J#Parthasarathi, Ramakrishnan#Sastry, G Narahari	Galaxy for open-source computational drug discovery solutions	Expert Opin. Drug Discov.	18	579-590	2023
21	#Mazumdar, Bitopan#Deva Sarma, Pankaj Kumar#Mahanta, Hridoy Jyoti#Sastry, G Narahari#	Machine learning based dynamic consensus model for predicting blood-brain	Comput. Biol. Med.	160	106984	2023
22	#Gaur, Anamika Singh#John, Lijo#Kumar, Nandan#Vivek, M Ram#Nagamani, Selvaraman#Mahanta, Hridoy Jyoti#Sastry, G Narahari	Towards systematic exploration of chemical space: building the fragment	Mol. Divers.	27	1459-1468	2023
23	#Bhargav Kumar, Y.#Kumar, Nandan#Narahari Sastry, G.	First-principles calculations on the micro-solvation of 3d-transition metal ions: solvation versus splitting water	Theoretical Chemistry Accounts	142	35	2023
24	#Sankar Borah, Gori#Nagamani, Selvaraman	Development of a robust Machine learning model for Ames test outcome	Chemical physics letters	856	141663	2024
25	#Singh, Sarangthem Dinamani#Bharali, Pankaj#Nagamani, Selvaraman	Exploring bacterial metabolites in microbe-human host dialogue and their	Molecular diversity			2024
26	#Kumar, Y Bhargav#Kumar, Nandan#John, Lijo#Mahanta, Hridoy Jyoti#Vaikundamani, S#Nagamani, Selvaraman#Sastry, G Madhavi#Sastry, G Narahari	Analyzing the cation-aromatic interactions in proteins: Cation-aromatic	Proteins	92	179-191	2024
27	#Gogoi, Gayatri#Singh, Sarangthem Dinamani#Koch, Devpratim#Kalyan, Emon#Boro, Rashmi Rani#Devi, Aradhana#Mahanta, Hridoy Jyoti#Bharali, Pankaj	Leveraging environmental microbial indicators in wastewater for	Frontiers in bioengineering and biotechnology	12	1508964	2024
28	#Gogoi, G#Boro, R R#Singh, S D#Kalyan, E#Nath, K#Mahanta, H J#Bharali, P	Post-pandemic Surveillance of SARS-Cov-2 in Waste Water Bodies using				2025
29	#Hillul, C#Borah, C S#Mahanta, H J#Nagamani, S	BoostDILI: Extreme Gradient Boost Powered Drug Induced Liver Injury	Chemical Research in Toxicology			2025
30	#Parasar, U#Baruah, O#Saikia, D#Bharali, P#Mahanta, H J	Interpretable Machine Learning and Graph Attention Network Based Model for	Journal of Molecular Graphics and Modelling			2025
31	#Duarah, R#Gogoi, A#Baruah, D J#Dihingia, K D#Dutta, R#Boruah, P K#Das,	Highly sensitive and rapid colorimetric detection of As3+ in water using	Microchemical Journal			2025
32	#LIPSA PRIYADARSINEE#HIMAKSHI SARMA#G NARAHARI SASTRY	Glycoprotein attachment with host cell surface receptor ephrin B2 and B3 in mediating entry of nipah and hendra virus: a computational investigation	Journal of Chemical Sciences	134	114	2022
33	#Himakshi Sarma#G. Narahari Sastry	A Computational Study on the Interaction of NSP10 and NSP14 Unraveling the RNA Synthesis Proofreading Mechanism in SARS-CoV-2, SARS-CoV, and MERS-CoV	ACS Omega	7	29995	2022
34	#Himakshi Sarma#Esther Jamir#G. Narahari Sastry	Protein-protein interaction of RdRp with its co-factor NSP8 and NSP7 to decipher the interface hotspot residues for drug targeting: A comparison between SARS-CoV-2 and SARS-CoV	Journal of Molecular Structure	1257	132602	2022
35	#Kiewhuo, Kikrusenuo#Gogoi, Dipshikha#Mahanta, Hridoy Jyoti#Rawal, Ravindra K.#Das, Debabrata#Sastry, G. Narahari	North East India medicinal plants database (NEI-MPDB)	Computational biology and chemistry	100	107728	2022
36	#ESTHER JAMIR#HIMAKSHI SARMA#LIPSA PRIYADARSINEE#SELVARAMAN NAGAMANI#KIKRUSENUO KIEWHUO#ANAMIKA SINGH GAUR#RAVINDRA K RAWAL#NATARAJAN ARUL MURUGAN#VENKATESAN SUBRAMANIAN#G NARAHARI SASTRY	Applying polypharmacology approach for drug repurposing for SARS-CoV2	Journal of Chemical Sciences	134	57	2022
37	#Esther Jamir#Kikrusenuo Kiewhuo#Lipsa Priyadarsinee#Himakshi Sarma#Selvaraman Nagamani#G Narahari Sastry	Structure-function relationships among selected human coronaviruses	Indian Journal of Biochemistry & Biophysics	59	536	2022
38	#Selvaraman Nagamani#Lavi Jaiswal#G. Narahari Sastry	Deciphering the importance of MD descriptors in designing Vitamin D Receptor agonists and antagonists using machine learning	Journal of Molecular Graphics and Modelling	118	108346	2023
39	#Selvaraman Nagamani#G. Narahari Sastry	Mycobacterium tuberculosis Cell Wall Permeability Model Generation Using Chemoinformatics and Machine Learning Approaches	ACS Omega	6	17472	2021
40	#Anamika Singh Gaur#Lijo John#Nandan Kumar#M. Ram Vivek#Selvaraman Nagamani#Hridoy Jyoti Mahanta#G. Narahari Sastry	Towards systematic exploration of chemical space: building the fragment library module in molecular property diagnostic suite	Molecular Diversity	4	1	2022
41	#Lijo John#Hridoy Jyoti Mahanta#Y. Soujanya#G. Narahari Sastry	Assessing machine learning approaches for predicting failures of investigational drug candidates during clinical trials	Computers in Biology and Medicine	153	106494	2023
42	#Hridoy Jyoti Mahanta#G. Narahari Sastry	COVID-19 impact on socio-economic and health interventions : A gaps and peaks analysis using clustering approach	Journal of Statistics & Management Systems	25	2123	2022
43	#Kikrusenuo Kiewhuo#Dipshikha Gogoi#Hridoy Jyoti Mahanta#Ravindra K. Rawal#Debabrata Das#Vaikundamani S#Esther Jamir#G. Narahari Sastry	OSADHI – An online structural and analytics based database for herbs of India	Computational Biology and Chemistry	102	107799	2023
44	#Yenamareddy Bhargav Kumar#Anwesh Pandey#Nandan Kumar#G. Narahari Sastry	Binding propensity and selectivity of cationic, anionic, and neutral guests with model hydrophobic hosts: A first principles study	Journal of Computational Chemistry	44	432	2023