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

León, RobertoSoto-Delgado, JorgeMontero, ElizabethVargas, Matías2025-02-112025-02-112021-12-02International Journal of Molecular Sciences, Volume 22, Issue 24, December-2 2021, Article number 132261661-6596https://repositorio.unab.cl/handle/ria/63499Indexación: Scopus.A 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/).enComputational approachFragment-based drug designHsp90Protein inhibitorsDevelopment of computational approaches with a fragment-based drug design strategy: In silico hsp90 inhibitors discoveryArtículoAttribution 4.0 International CC BY 4.0 Deed10.3390/ijms222413226