Computational methods in drug discovery

Scholarly Works

• Barcelos, M. P.; de Paula da Silva, C. H. T. The Role of Artificial Intelligence in the Discovery of New Drugs. Engineering Materials; Springer Nature Switzerland, 2024; pp 353–370. doi:10.1007/978-3-031-75984-0_14
• Kathiresan, N.; Jayaprakash, P.; Langeswaran, K. Computational Approaches to Elucidate the Mechanism of Serine–Threonine Kinase (AKT1) Inhibition by Streptococcus pyogenes Exotoxin Superantigen‐Derived Peptides: Pioneering Cancer Therapy. Peptide Science 2024. doi:10.1002/pep2.24388
• Balta, O.; Yilmaz, E.; Tatar Yilmaz, G. Exploring Inhibition Mechanisms in Wildtype and T315I BCR-ABL1: An In Silico Approach Integrating Virtual Screening, MD Simulations, and MM-GBSA Analysis. Journal of computational chemistry 2024, 46, e27545. doi:10.1002/jcc.27545
• Kırboğa, K. K. doi:10.1002/9781394249190.ch11
• Zhang, C.; Osato, M.; Mobley, D. L. Kinetics-Based State Definitions for Discrete Binding Conformations of T4 L99A in MD via Markov State Modeling. Journal of chemical information and modeling 2024, 64, 8870–8879. doi:10.1021/acs.jcim.4c01364
• Ohadi, D.; Kumar, K.; Ravula, S.; DesJarlais, R. L.; Seierstad, M. J.; Shih, A. Y.; Hack, M. D.; Schiffer, J. M. Input Pose is Key to Performance of Free Energy Perturbation: Benchmarking with Monoacylglycerol Lipase. Journal of chemical information and modeling 2024, 64, 8859–8869. doi:10.1021/acs.jcim.4c01223
• Liu, Y. L.; Dong, H.; Wang, X.; Moretti, R.; Wang, Y.; Su, Z.; Gu, J.; Bodenheimer, B.; Weaver, C. D.; Meiler, J.; Derr, T. WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking. 2024.
• Sharma, N.; Bisht, R.; Sontakke, R.; Vinchurkar, K. Regulatory Insights into Artificial Intelligence in Drug Delivery and Medical Devices. AI Innovations in Drug Delivery and Pharmaceutical Sciences; Advancing Therapy through Technology; BENTHAM SCIENCE PUBLISHERS, 2024; pp 199–228. doi:10.2174/9789815305753124010012
• Elengoe, A. Programming, tools, and software. Systems Biology and In-Depth Applications for Unlocking Diseases; Elsevier, 2024; pp 149–155. doi:10.1016/b978-0-443-22326-6.00011-0
• Amjad, E.; Sokouti, B. Repurposing, effects, design, and discovery of drugs in systems biology. Systems Biology and In-Depth Applications for Unlocking Diseases; Elsevier, 2024; pp 305–318. doi:10.1016/b978-0-443-22326-6.00024-9
• 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 (Basel, Switzerland) 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, 6, 1359–1369. 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, 15, 3978–4000. 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
• Vijayalakshmi, G.; Perianayagi, L.; Kores, J. J.; Nayagam, B. R. D.; Jeyamalar, J. I. Unveiling the anticancer potential: Exploring 4-fluoro benzoic acid and piperazine through spectroscopic, X-ray diffraction, DFT and molecular docking analysis. Journal of Molecular Structure 2024, 1322, 140507. doi:10.1016/j.molstruc.2024.140507
• 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

Explore citations to this article at