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Cited by 347Computational Drug Discovery MethodsProtein Degradation and InhibitorsAdvanced Chemical Physics Studies

Accurate calculation of the absolute free energy of binding for drug molecules

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Aldeghi, Matteo, Heifetz, Alexander, Bodkin, Michael J., Knapp, Stefan, Biggin, Philip C.·2016·Chemical Science
DOI 10.1039/c5sc02678dPMC PMC4700411
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Abstract

Free energy calculations based on molecular dynamics and thermodynamic cycles accurately reproduce experimental affinities of diverse bromodomain inhibitors.

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Cited by

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Authors
Aldeghi, M., Heifetz, A., Bodkin, M. J., Knapp, S., & Biggin, P. C.
Affiliations
  • University of Oxford (GB)
  • Evotec (United Kingdom) (GB)
  • Structural Genomics Consortium (CA)
Corresponding author
Biggin, Philip C.
ORCID
Venue
Chemical Science
Publisher
Royal Society of Chemistry (RSC)
Published
2016
Volume
7
Issue
1
Pages
207-218
ISSN
  • 2041-6520 (ISSN-L)
  • 2041-6539
DOI
10.1039/c5sc02678d
PMC
PMC4700411
OpenAlex
W2103034037
Cited by
347
References
4
Citations by year
2026: 13 · 2025: 27 · 2024: 49 · 2023: 38 · 2022: 44 · 2021: 44 · 2020: 43 · 2019: 20 · 2018: 27 · 2017: 26 · 2016: 15 · 2015: 1
FWCI
23.70
Type
journal article
Language
en
Open access
Licence
cc-by
Locations
  • Chemical Science (publishedVersion, cc-by)
  • PubMed Central (publishedVersion, cc-by)
  • PubMed (publishedVersion)
Funders
  • Wellcome Trust (092809/Z/10/Z)
  • Engineering and Physical Sciences Research Council (CDT Award)
Topics
  • Physical Sciences › Computer Science › Computational Theory and Mathematics › Computational Drug Discovery Methods
  • Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Protein Degradation and Inhibitors
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
Keywords
drug binding prediction, bromodomain, epigenetic reader protein, drug-likeness, binding free energy calculation

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