| De Novo Design of New Chemical Entities for SARS-CoV-2 Using Artificial Intelligence N Bung, SR Krishnan, G Bulusu, A Roy Future medicinal chemistry 13 (6), 575-585, 2021 | 87 | 2021 |
| Accelerating De Novo Drug Design against Novel Proteins Using Deep Learning SR Krishnan, N Bung, G Bulusu, A Roy Journal of Chemical Information and Modeling 61 (2), 621-630, 2021 | 72 | 2021 |
| De Novo Structure-Based Drug Design Using Deep Learning SR Krishnan, N Bung, SR Vangala, R Srinivasan, G Bulusu, A Roy Journal of chemical information and modeling 62 (21), 5100-5109, 2021 | 59 | 2021 |
| A novel SIRT1 inhibitor, 4bb induces apoptosis in HCT116 human colon carcinoma cells partially by activating p53 A Ghosh, A Sengupta, GPK Seerapu, A Nakhi, EVVS Ramarao, N Bung, ... Biochemical and biophysical research communications 488 (3), 562-569, 2017 | 45 | 2017 |
| Human hydroxymethylbilane synthase: Molecular dynamics of the pyrrole chain elongation identifies step-specific residues that cause AIP N Bung, A Roy, B Chen, D Das, M Pradhan, M Yasuda, MI New, ... Proceedings of the National Academy of Sciences 115 (17), E4071-E4080, 2018 | 34 | 2018 |
| De novo design of new chemical entities (NCEs) for SARS-CoV-2 using artificial intelligence N Bung, SR Krishnan, G Bulusu, A Roy | 30 | 2020 |
| Structural Insights into E. coli Porphobilinogen Deaminase during Synthesis and Exit of 1-Hydroxymethylbilane N Bung, M Pradhan, H Srinivasan, G Bulusu PLoS Computational Biology 10 (3), e1003484, 2014 | 22 | 2014 |
| An In Silico Explainable Multiparameter Optimization Approach for De Novo Drug Design against Proteins from the Central Nervous System N Bung, SR Krishnan, A Roy Journal of Chemical Information and Modeling 62 (11), 2685-2695, 2022 | 16 | 2022 |
| TPP riboswitch aptamer: Role of Mg2+ ions, ligand unbinding, and allostery S Padhi, M Pradhan, N Bung, A Roy, G Bulusu Journal of Molecular Graphics and Modelling 88, 282-291, 2019 | 15 | 2019 |
| 2-[2-(4-(trifluoromethyl) phenylamino) thiazol-4-yl] acetic acid (Activator-3) is a potent activator of AMPK N Bung, S Surepalli, S Seshadri, S Patel, S Peddasomayajula, ... Scientific reports 8 (1), 9599, 2018 | 14 | 2018 |
| pBRICS: a novel fragmentation method for explainable property prediction of drug-like small molecules SR Vangala, SR Krishnan, N Bung, R Srinivasan, A Roy Journal of Chemical Information and Modeling 63 (16), 5066-5076, 2023 | 11 | 2023 |
| Computational modeling of the catalytic mechanism of hydroxymethylbilane synthase N Bung, A Roy, UD Priyakumar, G Bulusu Physical Chemistry Chemical Physics 21 (15), 7932-7940, 2019 | 9 | 2019 |
| Computational investigation of the effect of thermal perturbation on the mechanical unfolding of titin I27 N Bung, UD Priyakumar Journal of molecular modeling 18, 2823-2829, 2012 | 8 | 2012 |
| De novo design of anti-tuberculosis agents using a structure-based deep learning method SR Krishnan, N Bung, S Padhi, G Bulusu, P Misra, M Pal, S Oruganti, ... Journal of Molecular Graphics and Modelling 118, 108361, 2023 | 6 | 2023 |
| Elucidation of an essential function of the unique charged domain of Plasmodium topoisomerase III S Bansod, N Bung, P Singh, N Suthram, H Choudhury, A Roy, G Bulusu, ... Biochemical Journal 477 (24), 4745-4767, 2020 | 6 | 2020 |
| An interpretable machine learning model for selectivity of small-molecules against homologous protein family V Sarveswara Rao, B Navneet, RK Sowmya, R Arijit FUTURE MEDICINAL CHEMISTRY 14 (20), 2022 | 4 | 2022 |
| Network analysis of hydroxymethylbilane synthase dynamics B Chakrabarty, D Das, N Bung, A Roy, G Bulusu Journal of Molecular Graphics and Modelling 99, 107641, 2020 | 4 | 2020 |
| Target-specific novel molecules with their recipe: Incorporating synthesizability in the design process SR Krishnan, N Bung, R Srinivasan, A Roy Journal of Molecular Graphics and Modelling 129, 108734, 2024 | 3 | 2024 |
| Sonochemical synthesis and biological evaluation of isoquinolin-1 (2H)-one/isoindolin-1-one derivatives: discovery of a positive ago-allosteric modulator (PAAM) of 5HT2CR JS Kumar, R Naimisha, B Thirupataiah, GS Reddy, N Bung, A Roy, ... Bioorganic Chemistry 129, 106202, 2022 | 2 | 2022 |
| Structural dynamics of E. coli porphobilinogen deaminase during the tetrapolymerisation of porphobilinogen M Pradhan, H Srinivasan, N Bung, G Bulusu Biomolecular Forms and Functions: A Celebration of 50 Years of the …, 2013 | 1 | 2013 |
Gopalakrishnan BulusuIIIT, HyderabadEmail verificata su iiit.ac.in