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Development of Computational Approaches with a Fragment-Based Drug Design Strategy: In Silico Hsp90 Inhibitors Discovery
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.
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| Título según WOS: | Development of Computational Approaches with a Fragment-Based Drug Design Strategy: In Silico Hsp90 Inhibitors Discovery |
| Título según SCOPUS: | Development of computational approaches with a fragment-based drug design strategy: In silico hsp90 inhibitors discovery |
| Título de la Revista: | International Journal of Molecular Sciences |
| Volumen: | 22 |
| Número: | 24 |
| Editorial: | Multidisciplinary Digital Publishing Institute (MDPI) |
| Fecha de publicación: | 2021 |
| Idioma: | English |
| DOI: |
10.3390/ijms222413226 |
| Notas: | ISI, SCOPUS |