Chemical Biology & Drug DesignVolume 97, Issue 6 p. 1210-1210 CORRIGENDUMFree Access Corrigendum This article corrects the following: The effect of multiple simulation parameters on MM/PBSA performance for binding affinity prediction of CB1 cannabinoid receptor agonists and antagonists Jason S. E. Loo, Amelia Y. Y. Yong, Yen Nee Yong, Volume 96Issue 5Chemical Biology & Drug Design pages: 1244-1254 First Published online: June 25, 2020 First published: 10 May 2021 https://doi.org/10.1111/cbdd.13844AboutSectionsPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onFacebookTwitterLinked InRedditWechat The effect of multiple simulation parameters on MM/PBSA performance for binding affinity prediction of CB1 cannabinoid receptor agonists and antagonists. Chem Biol Drug Des. 2020;96:1244–1254. Jason S. E. Loo, Amelia Y. Y. Yong, Yen Nee Yong. The Abstract was incorrectly amended during proofing. The corrected Abstract is reproduced below. Both the inactive- and active-state CB1 receptor crystal structures have now been solved, allowing their application in various structure-based drug design methods. One potential method utilizing these crystal structures is the Molecular Mechanics/Poisson–Boltzmann Surface Area (MM/PBSA) method of predicting relative binding free energies. However, MM/PBSA performance is sensitive to various simulation parameters and often requires optimization for the system of interest. In this study, we evaluated the effects of various simulation parameters, namely simulation length, choice of dielectric constant, inclusion of explicit water molecules, and inclusion of entropy, on the ability of MM/PBSA to predict the experimental binding free energies of a set of known CB1 agonists and antagonists. MM/PBSA produced r values ranging from 0.410 to 0.688 for the CB1 agonists and from 0.420 to 0.678 for the CB1 antagonists depending on the simulation parameters, which were modestly better than correlations obtained using docking scores. Using fewer replicates with a longer simulation length and a higher solute dielectric constant value had the largest positive effect on performance. Including explicit water molecules at the protein–ligand interface had a minor positive effect on performance at higher dielectric constant values, while the inclusion of entropy had a detrimental effect across most of the dataset. REFERENCE Loo, JSE, Yong, AYY, & Yong, YN (2020). The effect of multiple simulation parameters on MM/PBSA performance for binding affinity prediction of CB1 cannabinoid receptor agonists and antagonists. Chem Biol Drug Des., 96: 1244– 1254. https://doi.org/10.1111/cbdd.13733Wiley Online LibraryCASPubMedWeb of Science®Google Scholar Volume97, Issue6June 2021Pages 1210-1210 ReferencesRelatedInformation
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