Modeling the Structures of Ternary Complexes Mediated by Molecular Glues

Chapter 22 Modeling the Structures of Ternary Complexes Mediated by Molecular Glues Michael L. Drummond, Michael L. Drummond Chemical Computing Group, Montreal, Quebec, H3A 2R7 CanadaSearch for more papers by this author Michael L. Drummond, Michael L. Drummond Chemical Computing Group, Montreal, Quebec, H3A 2R7 CanadaSearch for more papers by this author Book Editor(s):Vasanthanathan Poongavanam, Vasanthanathan Poongavanam Uppsala University, Uppsala, 75105 SwedenSearch for more papers by this authorVijayan Ramaswamy, Vijayan Ramaswamy Univ. Texas MD Anderson Cancer Center, Houston, 77054 United StatesSearch for more papers by this author First published: 19 January 2024 https://doi.org/10.1002/9783527840748.ch22 AboutPDFPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShareShare a linkShare onEmailFacebookTwitterLinkedInRedditWechat Summary The term "molecular glue" (abbreviated hereafter as MG) was first coined in 1992 by Stuart Schreiber to describe how the macrocyclic natural products cyclosporin A, rapamycin, and FK506 induce the formation of ternary complexes (i.e. complexes made from three components). In this chapter, the authors describe the extension of the PROTAC modeling techniques to predict the structure of ternary complexes mediated by MGs. Two distinct approaches are detailed. 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