Computational methods in drug discovery

Scholarly Works

• Siddique, F.; Anwaar, A.; Bashir, M.; Nadeem, S.; Rawat, R.; Eyupoglu, V.; Afzal, S.; Bibi, M.; Bin Jardan, Y. A.; Bourhia, M. Revisiting methotrexate and phototrexate Zinc15 library-based derivatives using deep learning in-silico drug design approach. Frontiers in Chemistry 2024, 12. doi:10.3389/fchem.2024.1380266
• Onisuru, O.; Achilonu, I. Describing the ligandin properties of Plasmodium falciparum and vivax glutathione transferase towards bromosulfophthalein from empirical and computational modelling viewpoints. Journal of biomolecular structure & dynamics 2024, 1–16. doi:10.1080/07391102.2024.2329291
• Cebi, E.; Lee, J.; Subramani, V. K.; Bak, N.; Oh, C.; Kim, K. K. Cryo-electron microscopy-based drug design. Frontiers in molecular biosciences 2024, 11, 1342179. doi:10.3389/fmolb.2024.1342179
• Torres, L. H.; Ribeiro, B.; Arrais, J. P. Multi-scale cross-attention transformer via graph embeddings for few-shot molecular property prediction. Applied Soft Computing 2024, 153, 111268. doi:10.1016/j.asoc.2024.111268
• Hamsar, M. N.; Sazili, A. Q.; Md Tohid, S. F. Chemical probe as specific detector of porcine protein or peptide in meat and meat-based products: Potential applications, challenges, and the way forward. Journal of Agriculture and Food Research 2024, 15, 101026. doi:10.1016/j.jafr.2024.101026
• Hall, S. J.; Pirie, R.; Cole, D. J. Riemannian geometry and molecular similarity I: spectrum of the Laplacian. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 2024, 480. doi:10.1098/rspa.2023.0343
• Szarecka, A.; Dobson, C. A Tool to Teach Evolution of Protein Sequences and Structures. The American Biology Teacher 2024, 86, 108–115. doi:10.1525/abt.2024.86.2.108
• Eşme, A.; Kwiatek, D.; Hnatejko, Z. Solvent effects on spectroscopic, electronic, and topological analyses, Hirshfeld surface, ADME, and molecular docking studies on antiviral pyridine carboxamide derivatives. Journal of Molecular Liquids 2024, 396, 123940. doi:10.1016/j.molliq.2023.123940
• Cai, Q.-Y.; Qiao, L.-Z.; Yao, S.-J.; Lin, D.-Q. Machine learning assisted QSAR analysis to predict protein adsorption capacities on mixed-mode resins. Separation and Purification Technology 2024, 340, 126762. doi:10.1016/j.seppur.2024.126762
• Virgens, G. S.; Oliveira, J.; Cardoso, M. I. O.; Teodoro, J. A.; Amaral, D. T. BioProtIS: Streamlining protein-ligand interaction pipeline for analysis in genomic and transcriptomic exploration. Journal of molecular graphics & modelling 2024, 128, 108721. doi:10.1016/j.jmgm.2024.108721
• El Rhabori, S.; El Aissouq, A.; Daoui, O.; Elkhattabi, S.; Chtita, S.; Khalil, F. Design of new molecules against cervical cancer using DFT, theoretical spectroscopy, 2D/3D-QSAR, molecular docking, pharmacophore and ADMET investigations. Heliyon 2024, 10, e24551. doi:10.1016/j.heliyon.2024.e24551
• Alzain, A. A.; Elbadwi, F. A.; Shoaib, T. H.; Sherif, A. E.; Osman, W.; Ashour, A.; Mohamed, G. A.; Ibrahim, S. R. M.; Roh, E. J.; Hassan, A. H. E. Integrating computational methods guided the discovery of phytochemicals as potential Pin1 inhibitors for cancer: pharmacophore modeling, molecular docking, MM-GBSA calculations and molecular dynamics studies. Frontiers in chemistry 2024, 12, 1339891. doi:10.3389/fchem.2024.1339891
• Edapu, H. K.; Boodida, S.; Pagadala, R.; Damera, T. 2‐Aminopyrazine catalyzed three‐component and one‐pot construction of 2‐amino‐4H‐chromene‐3‐carbonitrile by mortar‐pestle grinding and molecular docking studies. Journal of the Chinese Chemical Society 2024, 71, 240–247. doi:10.1002/jccs.202300418
• Saeed, M.; Alamri, M. A.; Rashid, M. A. R.; Javed, M. R.; Azeem, F.; Bashir, Z.; Alanzi, A. R.; Muhseen, Z. T.; Almusallam, S. Y.; Hussain, K. Identification of novel inhibitors against VP40 protein of Marburg virus by integrating molecular modeling and dynamics approaches. Journal of biomolecular structure & dynamics 2024, 1–14. doi:10.1080/07391102.2023.2300134
• Higgins, W. T.; Vibhute, S.; Bennett, C.; Lindert, S. Discovery of Nanomolar Inhibitors for Human Dihydroorotate Dehydrogenase Using Structure-Based Drug Discovery Methods. Journal of chemical information and modeling 2024, 64, 435–448. doi:10.1021/acs.jcim.3c01358
• Junqueira Ribeiro, M. M. Computer-aided Drug Discovery Approaches in the Identification of Natural Products against SARS-CoV-2: A Review. Current computer-aided drug design 2024, 20, 313–324. doi:10.2174/1573409919666230329090403
• Rathi, K.; Wavhale, R.; Bhole, R.; Undale, V.; Chaudhari, S. Rational drug repurposing for alzheimer's treatment using in-silico ligand and structure-based approaches. Brazilian Journal of Pharmaceutical Sciences 2024, 60. doi:10.1590/s2175-97902024e23618
• Ghosh, A.; Ghosh, D.; Mukerjee, N.; Maitra, S.; Das, P.; Dey, A.; Sharkawi, S. M. Z.; Zouganelis, G. D.; Alexiou, A.; Chaudhari, S. Y.; Sharma, R.; Waghmare, S. A.; Papadakis, M.; Batiha, G. E.-S. The Efficient Activity of Glabridin and its Derivatives Against EGFRmediated Inhibition of Breast Cancer. Current medicinal chemistry 2024, 31, 573–594. doi:10.2174/0929867330666230303120942
• Ningthoujam, S. S.; Nath, R.; Sarker, S. D.; Nahar, L.; Nath, D.; Talukdar, A. D. Prediction of medicinal properties using mathematical models and computation, and selection of plant materials. Computational Phytochemistry; Elsevier, 2024; pp 91–123. doi:10.1016/b978-0-443-16102-5.00011-0
• Lamiae, E.; Salwa, Z.; Fairouz, M.; Mohtadi, K.; Fougrach, H.; Badri, W.; Taki, H.; Kettani, A.; Talbi, M.; Saile, R. Data insights from a Moroccan phytochemical database (MPDB) derived from aromatic & medicinal plants. Bioinformation 2023, 19, 1217–1224. doi:10.6026/973206300191217

Explore citations to this article at