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Improved Accuracy for Modeling PROTAC-Mediated Ternary Complex Formation and Targeted Protein Degradation via New In Silico Methodologies
[article]
2020
bioRxiv
pre-print
Extending upon our previous publication (Drummond and Williams, J. Chem. Inf. Model.2019, 59, 1634), in this work two additional computational methods are presented to model PROTAC-mediated ternary complex structures, which are then used to predict the efficacy of any accompanying protein degradation. Method 4B, an extension to one of our previous approaches, incorporates a clustering procedure uniquely suited for considering ternary complexes. Method 4B yields the highest proportion to date of
doi:10.1101/2020.07.10.197186
fatcat:clrhjxtrkjgk5a5bm2w3d5glty