Query-guided protein–protein interaction inhibitor discovery
Sergio Celis, Fruzsina Hóbor, Thomas James, Gail J. Bartlett, Amaurys Ávila Ibarra, Deborah K. Shoemark, Zsófia Hegedüs, Kristina Hetherington, Derek N. Woolfson, Richard B. Sessions, Thomas A. Edwards, David Andrews, Adam Nelson, Andrew J. Wilson
Abstract
N HSQC experiments. In addition, hit expansion yields a series of PPI inhibitors with defined structure-activity relationships. It is envisaged that the generality of the approach will enable discovery of inhibitors of a wide range of unrelated secondary structure-mediated PPIs.
Topics & Concepts
Protein–protein interactionComputational biologyDrug discoveryChemistryComputer scienceBiochemistryBiologyComputational Drug Discovery Methods14-3-3 protein interactionsBioinformatics and Genomic Networks