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 language | English |
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Article number | 13226 |
Journal | International Journal of Molecular Sciences |
Volume | 22 |
Issue number | 24 |
DOIs | |
Publication status | Published - 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