Systematic computational strategies for identifying protein targets and lead discovery.
RSC Med Chem
; 15(7): 2254-2269, 2024 Jul 17.
Article
en En
| MEDLINE
| ID: mdl-39026640
ABSTRACT
Computational algorithms and tools have retrenched the drug discovery and development timeline. The applicability of computational approaches has gained immense relevance owing to the dramatic surge in the structural information of biomacromolecules and their heteromolecular complexes. Computational methods are now extensively used in identifying new protein targets, druggability assessment, pharmacophore mapping, molecular docking, the virtual screening of lead molecules, bioactivity prediction, molecular dynamics of protein-ligand complexes, affinity prediction, and for designing better ligands. Herein, we provide an overview of salient components of recently reported computational drug-discovery workflows that includes algorithms, tools, and databases for protein target identification and optimized ligand selection.
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1
Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
RSC Med Chem
Año:
2024
Tipo del documento:
Article
Pais de publicación:
Reino Unido