Development of Computational Approaches with a Fragment-Based Drug Design Strategy : In Silico Hsp90 Inhibitors Discovery
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.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2021 |
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| Erschienen: |
2021 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:22 |
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| Enthalten in: |
International journal of molecular sciences - 22(2021), 24 vom: 08. Dez. |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
León, Roberto [VerfasserIn] |
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| Links: |
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| Themen: |
Computational approach |
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| Anmerkungen: |
Date Completed 02.02.2022 Date Revised 02.02.2022 published: Electronic Citation Status MEDLINE |
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| doi: |
10.3390/ijms222413226 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM334839289 |
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| 100 | 1 | |a León, Roberto |e verfasserin |4 aut | |
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| 500 | |a published: Electronic | ||
| 500 | |a Citation Status MEDLINE | ||
| 520 | |a 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 | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a Hsp90 | |
| 650 | 4 | |a computational approach | |
| 650 | 4 | |a fragment-based drug design | |
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| 700 | 1 | |a Soto-Delgado, Jorge |e verfasserin |4 aut | |
| 700 | 1 | |a Montero, Elizabeth |e verfasserin |4 aut | |
| 700 | 1 | |a Vargas, Matías |e verfasserin |4 aut | |
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