Development of computational approaches with a fragment-based drug design strategy: In silico hsp90 inhibitors discovery
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Fecha
2021-12-02
Profesor/a Guía
Facultad/escuela
Idioma
en
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MDPI
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Licencia CC
Attribution 4.0 International
CC BY 4.0
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Licencia CC
https://creativecommons.org/licenses/by/4.0/
Resumen
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/).
Notas
Indexación: Scopus.
Palabras clave
Computational approach, Fragment-based drug design, Hsp90, Protein inhibitors
Citación
International Journal of Molecular Sciences, Volume 22, Issue 24, December-2 2021, Article number 13226
DOI
10.3390/ijms222413226