Computational methods in drug discovery

Scholarly Works

• Ma, R.; Song, N.; Gu, X.; Guo, R.; Shen, M.; Zhang, S.; Yang, W.; Zuo, Z. Structural optimization and bioactivity evaluation of 2-(Methylcarbonylamino) thiazole derivatives as novel PDE4B inhibitors. Tetrahedron 2024, 167, 134250. doi:10.1016/j.tet.2024.134250
• Majumder, S.; Panigrahi, G. K. Advancements in Contemporary Pharmacological Innovation: Mechanistic Insights and Emerging Trends in Drug Discovery and Development. Intelligent Pharmacy 2024. doi:10.1016/j.ipha.2024.10.001
• Ancuceanu, R.; Popovici, P. C.; Drăgănescu, D.; Busnatu, Ș.; Lascu, B. E.; Dinu, M. QSAR Regression Models for Predicting HMG-CoA Reductase Inhibition. Pharmaceuticals 2024, 17, 1448. doi:10.3390/ph17111448
• Zarenezhad, E.; Hadi, A. T.; Nournia, E.; Rostamnia, S.; Ghasemian, A. A Comprehensive Review on Potential In Silico Screened Herbal Bioactive Compounds and Host Targets in the Cardiovascular Disease Therapy. BioMed research international 2024, 2024, 2023620. doi:10.1155/2024/2023620
• Suhandi, C.; Wilar, G.; Narsa, A. C.; Mohammed, A. F. A.; El-Rayyes, A.; Muchtaridi, M.; Shamsuddin, S.; Safuan, S.; Wathoni, N. Updating the Pharmacological Effects of α-Mangostin Compound and Unraveling Its Mechanism of Action: A Computational Study Review. Drug design, development and therapy 2024, 18, 4723–4748. doi:10.2147/dddt.s478388
• Wu, Z.; Zhang, O.; Wang, X.; Fu, L.; Zhao, H.; Wang, J.; Du, H.; Jiang, D.; Deng, Y.; Cao, D.; Hsieh, C.-Y.; Hou, T. Leveraging language model for advanced multiproperty molecular optimization via prompt engineering. Nature Machine Intelligence 2024. doi:10.1038/s42256-024-00916-5
• Wang, K.; Huang, Y.; Wang, Y.; You, Q.; Wang, L. Recent advances from computer-aided drug design to artificial intelligence drug design. RSC medicinal chemistry 2024. doi:10.1039/d4md00522h
• Bazzi-Allahri, F.; Shiri, F.; Ahmadi, S.; Toropova, A. P.; Toropov, A. A. SMILES-based QSAR virtual screening to identify potential therapeutics for COVID-19 by targeting 3CLpro and RdRp viral proteins. BMC chemistry 2024, 18, 191. doi:10.1186/s13065-024-01302-3
• Noviandy, T. R.; Idroes, G. M.; Tallei, T. E.; Handayani, D.; Idroes, R. QSAR Modeling for Predicting Beta-Secretase 1 Inhibitory Activity in Alzheimer's Disease with Support Vector Regression. Malacca Pharmaceutics 2024, 2, 79–85. doi:10.60084/mp.v2i2.226
• Akash, S.; Shanto, S. K. H. I.; Islam, M. R.; Bayil, I.; Afolabi, S. O.; Guendouzi, A.; Abdellattif, M. H.; E A Zaki, M. Discovery of novel MLK4 inhibitors against colorectal cancer through computational approaches. Computers in biology and medicine 2024, 182, 109136. doi:10.1016/j.compbiomed.2024.109136
• Shimu, M. S. S. Computational screening and molecular docking of compounds from Traditional Chinese Medicine (TCM) by targeting DNA topoisomerase I to design potential anticancer drugs. PloS one 2024, 19, e0310364. doi:10.1371/journal.pone.0310364
• Tulum, Ö.; Lazonick, W. Setting Pharmaceutical Drug Prices: What the Medicare Negotiators Need to Know About Innovation and Financialization. 2024. doi:10.36687/inetwp226
• Vijayalakshmi, G.; Asha, R. N.; Nayagam, B. R. D.; Jeyamalar, J. I. Spectroscopic analysis, quantum computational, and molecular docking investigations on the crystalline salt of 4-phenyl sulfanyl butanoic acid and piperazine with enhanced cytotoxic activity. Journal of Molecular Structure 2024, 1311, 138403. doi:10.1016/j.molstruc.2024.138403
• Hasibul Islam, M.; Abdul Hannan, M. Schiff Bases: Contemporary Synthesis, Properties, and Applications. Novelties in Schiff Bases; IntechOpen, 2024. doi:10.5772/intechopen.114850
• McDonald-Ramos, J. S.; Hicklin, I. K.; Yang, Z.; Brown, A. M. Identification of small molecule inhibitors of the Chloracidobacterium thermophilum type IV pilus protein PilB by ensemble virtual screening. Archives of biochemistry and biophysics 2024, 760, 110127. doi:10.1016/j.abb.2024.110127
• Chihomvu, P.; Ganesan, A.; Gibbons, S.; Woollard, K.; Hayes, M. A. Phytochemicals in Drug Discovery-A Confluence of Tradition and Innovation. International journal of molecular sciences 2024, 25, 8792. doi:10.3390/ijms25168792
• Menacer, R.; Bouchekioua, S.; Meliani, S.; Belattar, N. New combined Inverse-QSAR and molecular docking method for scaffold-based drug discovery. Computers in biology and medicine 2024, 180, 108992. doi:10.1016/j.compbiomed.2024.108992
• Yadav, R.; Kumaravelu, P.; Umamaheswari, S.; Subramanian, V.; Kantipudi, S. J. Identification of the Secondary Metabolites of Sargassum Tenerrimum and their Molecular Docking Analysis against the Targets of Anxiety, Depression and Cognitive Disorder. Letters in Drug Design & Discovery 2024, 21, 1819–1832. doi:10.2174/1570180820666230508163010
• Verma, S.; Nainwal, N.; Singh, A.; Kukreti, G.; Dobhal, K. doi:10.1002/9781394230952.ch5
• Paciotti, R.; Re, N.; Storchi, L. Combining the Fragment Molecular Orbital and GRID Approaches for the Prediction of Ligand-Metalloenzyme Binding Affinity: The Case Study of hCA II Inhibitors. Molecules (Basel, Switzerland) 2024, 29, 3600. doi:10.3390/molecules29153600

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