| Structural modification aimed for improving solubility of lead compounds in early phase drug discovery B Das, ATK Baidya, AT Mathew, AK Yadav, R Kumar Bioorganic & Medicinal Chemistry, 116614, 2022 | 71 | 2022 |
| Deep learning tools for advancing drug discovery and development S Nag, ATK Baidya, A Mandal, AT Mathew, B Das, B Devi, R Kumar 3 Biotech 12 (5), 1-21, 2022 | 61 | 2022 |
| Exploration of Novel Lichen Compounds as Inhibitors of SARS-CoV-2 Mpro: Ligand-Based Design, Molecular Dynamics, and ADMET Analyses A Gupta, N Sahu, AP Singh, VK Singh, SC Singh, VJ Upadhye, ... Applied Biochemistry and Biotechnology 194 (12), 6386-6406, 2022 | 23 | 2022 |
| N‐glycosylation induced changes in tau protein dynamics reveal its role in tau misfolding and aggregation: A microsecond long molecular dynamics study AT Mathew, ATK Baidya, B Das, B Devi, R Kumar Proteins: Structure, Function, and Bioinformatics 91 (2), 147-160, 2023 | 12 | 2023 |
| Artificial intelligence assisted identification of potential tau aggregation inhibitors: ligand-and structure-based virtual screening, in silico ADME, and molecular dynamics study B Das, AT Mathew, ATK Baidya, B Devi, RR Salmon, R Kumar Molecular Diversity, 1-19, 2023 | 8 | 2023 |
| Catalyzing a Cure: Discovery and development of LRRK2 Inhibitors for the treatment of Parkinson’s disease ATK Baidya, S Deshwal, B Das, AT Mathew, B Devi, R Sandhir, R Kumar Bioorganic Chemistry, 106972, 2023 | 2 | 2023 |
| A comprehensive compatibility study of ganciclovir with some common excipients A Mishra, VR Sinha, S Sharma, AT Mathew, R Kumar, AK Yadav American Journal of Biopharmacy and Pharmaceutical Sciences 3, 2023 | 1 | 2023 |
| Robotic-inspired approach to multi-domain membrane receptor conformation space: theory and SARS-CoV-2 spike protein case study AT Mathew, M Sikora, G Hummer, AR Mehdipour bioRxiv, 2024.03. 29.587391, 2024 | | 2024 |
