Computational methods in drug discovery

Scholarly Works

• McMillan, J.; Bester, M. J.; Apostolides, Z. In silico docking and ADMET studies on clinical targets for type 2 diabetes correlated to in vitro inhibition of pancreatic alpha-amylase and alpha-glucosidase by rutin, caffeic acid, p-coumaric acid, and vanillin. In Silico Pharmacology 2025, 13. doi:10.1007/s40203-025-00324-6
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• Luo, J.; Zhu, Z.; Xu, Z.; Xiao, C.; Wei, J.; Shen, J. GS-DTA: integrating graph and sequence models for predicting drug-target binding affinity. BMC genomics 2025, 26, 105. doi:10.1186/s12864-025-11234-4
• Chen, S.; Hu, X.; Chen, F.; Liu, J.; Su, J.; Chen, R.; Wei, W.; Yuan, Z.; An, S.; Ye, L.; Liang, H.; Jiang, J. Forsythoside B activates Siglec-14 to inhibit HIV-1 replication via the JAK1/STAT1 pathway. International journal of biological macromolecules 2025, 303, 140632. doi:10.1016/j.ijbiomac.2025.140632
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• Sharma, S.; Darlami, J. QSAR Modeling and Its Application in Veterinary Drug Design. Bioinformatics in Veterinary Science; Springer Nature Singapore, 2025; pp 367–385. doi:10.1007/978-981-97-7395-4_15
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• Alhawarri, M. B.; Al-Thiabat, M. G.; Dubey, A.; Tufail, A.; Banisalman, K.; Al Jabal, G. A.; Alkasasbeh, E.; Al-Trad, E. I.; Alrimawi, B. H. Targeting necroptosis in MCF-7 breast cancer cells: In Silico insights into 8,12-dimethoxysanguinarine from Eomecon Chionantha through molecular docking, dynamics, DFT, and MEP studies. PloS one 2025, 20, e0313094. doi:10.1371/journal.pone.0313094
• Elengoe, A. Programming, tools, and software. Systems Biology and In-Depth Applications for Unlocking Diseases; Elsevier, 2025; pp 149–155. doi:10.1016/b978-0-443-22326-6.00011-0
• Rai, A. K.; Pakyntein, C. L.; Nongrum, S.; Thabah, D.; Sunn, S. E.; Syiem, D. Potentilla fulgens Wall ex Sims. exerts anti-diabetic effects by inhibiting α-amylase and α-glucosidase: deeper insights through molecular docking. International Journal of Plant Based Pharmaceuticals 2025, 5, 1–15. doi:10.62313/ijpbp.2025.244
• Ouedraogo, M.; Ouedraogo, W. P.; Yameogo, H. W.; Traore, I. T.; Boly, R.; Ouedraogo, N.; Semde, R.; Ouedraogo, S. In Silico Inhibitory Potential of Isolated Molecules of Scoparia dulcis L. (Scrophulariaceae) on SARS-CoV-2 Main Protease Mpro. Pharmacology & Pharmacy 2025, 16, 31–51. doi:10.4236/pp.2025.162003
• Amjad, E.; Sokouti, B. Repurposing, effects, design, and discovery of drugs in systems biology. Systems Biology and In-Depth Applications for Unlocking Diseases; Elsevier, 2025; pp 305–318. doi:10.1016/b978-0-443-22326-6.00024-9
• Li, R.; Hasan, M. M.; Wang, D. In Silico Conotoxin Studies: Progress and Prospects. Molecules (Basel, Switzerland) 2024, 29, 6061. doi:10.3390/molecules29246061
• Shokova, E. A.; Kim, J. K.; Kovalev, V. V. Adamantane: On the 90th Anniversary of Its Appearance in Chemical Science. Russian Journal of Organic Chemistry 2024, 60, 1831–1891. doi:10.1134/s1070428024100014
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