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

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Abstract

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.

Original languageEnglish
Article number13226
JournalInternational Journal of Molecular Sciences
Volume22
Issue number24
DOIs
Publication statusPublished - 1 Dec 2021

Keywords

  • Computational approach
  • Fragment-based drug design
  • Hsp90
  • Protein inhibitors

ASJC Scopus subject areas

  • Catalysis
  • Molecular Biology
  • Spectroscopy
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

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