Development of computational approaches with a fragment-based drug design strategy: In silico hsp90 inhibitors discovery

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dc.contributor.authorLeón, Roberto
dc.contributor.authorSoto-Delgado, Jorge
dc.contributor.authorMontero, Elizabeth
dc.contributor.authorVargas, Matías
dc.date.accessioned2025-02-11T13:56:15Z
dc.date.available2025-02-11T13:56:15Z
dc.date.issued2021-12-02
dc.descriptionIndexación: Scopus.
dc.description.abstractA semi-exhaustive approach and a heuristic search algorithm use a fragment-based drug design (FBDD) strategy for designing new inhibitors in an in silico process. A deconstruction reconstruction process uses a set of known Hsp90 ligands for generating new ones. The deconstruction process consists of cutting off a known ligand in fragments. The reconstruction process consists of coupling fragments to develop a new set of ligands. For evaluating the approaches, we compare the binding energy of the new ligands with the known ligands. © 2021 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https:// creativecommons.org/licenses/by/ 4.0/).
dc.description.urihttps://www.mdpi.com/1422-0067/22/24/13226
dc.identifier.citationInternational Journal of Molecular Sciences, Volume 22, Issue 24, December-2 2021, Article number 13226
dc.identifier.doi10.3390/ijms222413226
dc.identifier.issn1661-6596
dc.identifier.urihttps://repositorio.unab.cl/handle/ria/63499
dc.language.isoen
dc.publisherMDPI
dc.rights.licenseAttribution 4.0 International CC BY 4.0 Deed
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subjectComputational approach
dc.subjectFragment-based drug design
dc.subjectHsp90
dc.subjectProtein inhibitors
dc.titleDevelopment of computational approaches with a fragment-based drug design strategy: In silico hsp90 inhibitors discovery
dc.typeArtículo
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