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

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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.

Idioma originalInglés
Número de artículo13226
PublicaciónInternational Journal of Molecular Sciences
Volumen22
N.º24
DOI
EstadoPublicada - 1 dic. 2021

Áreas temáticas de ASJC Scopus

  • Catálisis
  • Biología molecular
  • Espectroscopia
  • Informática aplicada
  • Química física y teórica
  • Química orgánica
  • Química inorgánica

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