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Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/225051
Quantum mechanical-based strategies in drug discovery: Finding the pace to new challenges in drug design
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The expansion of the chemical space to tangible libraries containing billions of synthesizable molecules opens exciting opportunities for drug discovery, but also challenges the power of computer-aided drug design to prioritize the best candidates. This directly hits quantum mechanics (QM) methods, which provide chemically accurate properties, but subject to small- sized systems. Preserving accuracy while optimizing the computational cost is at the heart of many efforts to develop high-quality, efficient QM-based strategies, reflected in refined algorithms and computational approaches. The design of QM- tailored physics-based force fields and the coupling of QM with machine learning, in conjunction with the computing perfor- mance of supercomputing resources, will enhance the ability to use these methods in drug discovery. The challenge is formi- dable, but we will undoubtedly see impressive advances that will define a new era.
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GINEX, Tiziana, et al. Quantum mechanical-based strategies in drug discovery: Finding the pace to new challenges in drug design. Current Opinion in Structural Biology. 2024. Vol. 87. ISSN 0959-440X. [consulted: 7 of June of 2026]. Available at: https://hdl.handle.net/2445/225051