Application of ESMACS binding free energy protocols to diverse datasets: Bromodomain-containing protein 4

Author:

Wright David W.ORCID,Wan ShunzhouORCID,Meyer ChristopheORCID,van Vlijmen HermanORCID,Tresadern GaryORCID,Coveney Peter V.ORCID

Publisher

Springer Science and Business Media LLC

Subject

Multidisciplinary

Reference49 articles.

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3. Mey, A. S. J. S., Jiménez, J. J. & Michel, J. Impact of domain knowledge on blinded predictions of binding energies by alchemical free energy calculations. J. Comput.-Aided Mol. Des., https://doi.org/10.1007/s10822-017-0083-9 (2017).

4. Yin, J. et al. Overview of the sampl5 host–guest challenge: Are we doing better? J. Comput.-Aided Mol. Des. 31, 1–19, https://doi.org/10.1007/s10822-016-9974-4 (2017).

5. Ganesan, A., Coote, M. L. & Barakat, K. Molecular dynamics-driven drug discovery: leaping forward with confidence. Drug Discovery Today 22, 249–269, http://www.sciencedirect.com/science/article/pii/S1359644616304147 (2017).

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