| DeepBBBP: high accuracy blood‐brain‐barrier permeability prediction with a mixed deep learning model S Cherian Parakkal, R Datta, D Das Molecular informatics 41 (10), 2100315, 2022 | 26 | 2022 |
| Computational investigation into structural, topological, electronic properties, and biological evaluation of spiro [1H-indole-3, 2′-3H-1, 3-benzothiazole]-2-one SC Parakkal, R Datta, S Muthu, A Irfan, A Jeelani Journal of Molecular Liquids 359, 119234, 2022 | 24 | 2022 |
| Solvent polarity, structural and electronic properties with different solvents and biological studies of 3, 3, 5-triphenylfuran-2 (3H)-one-cancers of the blood cells SC Parakkal, R Datta, A Saral, S Muthu, A Irfan, A Jeelani Journal of Molecular Liquids 368, 120674, 2022 | 19 | 2022 |
| Solvent-solute polarity, electrophilic, steric effects, reactive sites, themodynamic quantities discussion and biological evaluation of lung cancer antiproliferative activities … SC Parakkal, S Muthu, R Datta, S Kadaikunnan, G Abbas Journal of Molecular Liquids 385, 122382, 2023 | 14 | 2023 |
| Solvent-solute interaction, thermodynamic behaviour, structural, chemical and anti-cancer biological properties of 3 (2H)-furanone derivatives SC Parakkal, R Datta, S Muthu, NS Alharbi, G Abbas Journal of Molecular Liquids 390, 123185, 2023 | 10 | 2023 |
| Structure of molecule, density gradient, orbital locator and reactivity of 5, 6-dichloro-1-cyclopentyl-2-(methylsulfinyl)-1H-benzimidazole-potent inhibitor of map kinase SC Parakkal, R Datta, S Muthu, AA Al-Saadi Journal of Molecular Structure 1289, 135794, 2023 | 9 | 2023 |
| Spirocyclic isatin-derivative analogues: Solvation, structural, electronic, topological, reactivity properties, and anti-leukaemic biological evaluation SC Parakkal, H Lalnunfeli, S Sidan, R Datta Computational and Theoretical Chemistry 1225, 114163, 2023 | 8 | 2023 |
| Quantum computational, solvation and in-silico biological studies of a potential anti-cancer thiophene derivative R Abhijith, SC Parakkal, R Datta, NS Alharbi, S Muthu Journal of Molecular Liquids 405, 125077, 2024 | 4 | 2024 |
| Computational study of charge transfer iso-surface in first three excited states, electron-hole transition effects, chemical nature and bond order analysis investigations of … JJ Bhargiri, SC Parakkal, R Datta, NS Alharbi, S Kadaikunnan, S Muthu Computational and Theoretical Chemistry 1237, 114649, 2024 | 3 | 2024 |
| Computational studies into the chemical nature, thermal behaviour, solvent role, reactivity and biological evaluation of Rigidin E–A marine alkaloid with potent liver cancer … W Hammad, SC Parakkal, R Datta, S Muthu, NS Alharbi, G Abbas Journal of Molecular Liquids 392, 123514, 2023 | 2 | 2023 |
| Computational investigation into the solvent effect, electron distribution, reactivity profile, pharmacokinetic properties and anti-cancer action of Hemimycalin C UY Vijay, SC Parakkal, R Datta Journal of Molecular Liquids, 126915, 2025 | | 2025 |
