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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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Current Opinion in Structural Biology, 2024, vol. 87

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cc-by-nc (c) Ginex, Tiziana et al., 2024

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Articles publicats en revistes (Nutrició, Ciències de l'Alimentació i Gastronomia)

# metadata.dc.title[].value
Quantum mechanical-based strategies in drug discovery: Finding the pace to new challenges in drug design