2026-04-14T05:43:18Zhttps://recercat.cat/oai/request

oai:recercat.cat:2445/2250512026-04-08T14:42:53Zcom_2072_1057col_2072_478917col_2072_478924

urn:hdl:2445/225051 Quantum mechanical-based strategies in drug discovery: Finding the pace to new challenges in drug design Ginex, Tiziana Vázquez Lozano, Javier Estarellas, Carolina Luque Garriga, F. Xavier Disseny de medicaments Bioquímica quàntica Drug design Quantum biochemistry 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.  2025-12-18T12:06:18Z 2025-12-18T12:06:18Z 2024-06-04 2025-12-18T12:06:18Z info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Reproducció del document publicat a: https://doi.org/10.1016/j.sbi.2024.102870 Current Opinion in Structural Biology, 2024, vol. 87 https://doi.org/10.1016/j.sbi.2024.102870 cc-by-nc (c) Ginex, Tiziana et al., 2024 http://creativecommons.org/licenses/by-nc/4.0/ info:eu-repo/semantics/openAccess Elsevier Articles publicats en revistes (Nutrició, Ciències de l'Alimentació i Gastronomia)