Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
. 2023 Nov;7(11):752-753.
doi: 10.1038/s41570-023-00552-4.

The experiment is the limit

Christina E M Schindler  1 , Daniel Kuhn  2 , Ingo V Hartung  2
Affiliations

The experiment is the limit

Christina E M Schindler et al. Nat Rev Chem. 2023 Nov.
No abstract available

PubMed Disclaimer

References

    1. Cox, P. B. & Gupta, R. Contemporary computational applications and tools in drug discovery. ACS Med. Chem. Lett. 13, 1016–1029 (2022). - DOI - PubMed - PMC
    1. Merz, K. M. & Kollman, P. A. Free energy perturbation simulations of the inhibition of thermolysin: prediction of the free energy of binding of a new inhibitor. J. Am. Chem. Soc. 111, 5649–5658 (1989). - DOI
    1. Wang, L. et al. Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field. J. Am. Chem. Soc. 137, 2695–2703 (2015). - DOI - PubMed
    1. Schindler, C. E. M. et al. Large-scale assessment of binding free energy calculations in active drug discovery projects. J. Chem. Inf. Model. 2020 60, 5457–5474 (2020). - DOI
    1. Kuhn, M. et al. Assessment of binding affinity via alchemical free energy calculations. J. Chem. Inf. Model. 60, 3120–3130 (2020). - DOI - PubMed

LinkOut - more resources