Cited by 73Computational Drug Discovery MethodsProtein Structure and DynamicsProtein Interaction Studies and Fluorescence Analysis

Protein flexibility in drug discovery: from theory to computation.

Buonfiglio, Rosa, Recanatini, Maurizio, Masetti, Matteo·2015·ChemMedChem

Abstract

Nowadays it is widely accepted that the mechanisms of biomolecular recognition are strongly coupled to the intrinsic dynamic of proteins. In past years, this evidence has prompted the development of theoretical models of recognition able to describe ligand binding assisted by protein conformational changes. On a different perspective, the need to take into account protein flexibility in structure-based drug discovery has stimulated the development of several and extremely diversified computational methods. Herein, on the basis of a parallel between the major recognition models and the simulation strategies used to account for protein flexibility in ligand binding, we sort out and describe the most innovative and promising implementations for structure-based drug discovery.

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Crossref · 10.1002/cmdc.201500086

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Authors
Buonfiglio, R., Recanatini, M., & Masetti, M.
Affiliations
  • AstraZeneca (Sweden) (SE)
  • University of Bologna (IT)
Corresponding author
Masetti, Matteo
Venue
ChemMedChem
Publisher
Wiley
Published
2015-04-17
Volume
10
Issue
7
Pages
1141-1148
ISSN
  • 1860-7179 (ISSN-L)
  • 1860-7187
OpenAlex
W2058181174
Cited by
73
References
77
Citations by year
2026: 4 · 2025: 3 · 2024: 7 · 2023: 4 · 2022: 17 · 2021: 4 · 2020: 5 · 2019: 8 · 2018: 10 · 2017: 8 · 2016: 1 · 2015: 2
FWCI
0.75
Type
journal article
Language
en
Open access
closed
Locations
  • ChemMedChem (publishedVersion)
  • PubMed (publishedVersion)
  • Archivio istituzionale della ricerca (Alma Mater Studiorum Università di Bologna) (submittedVersion)
Topics
  • Physical Sciences › Computer Science › Computational Theory and Mathematics › Computational Drug Discovery Methods
  • Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Protein Structure and Dynamics
  • Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Protein Interaction Studies and Fluorescence Analysis
Keywords
protein flexibility, protein conformational dynamics, ligand binding, biomolecular recognition, structure-based drug design
MeSH terms
Ligands, Molecular Conformation, Proteins, Drug Discovery, Molecular Dynamics Simulation

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