Free energy perturbation in the design of EED ligands as inhibitors of polycomb repressive complex 2 (PRC2) methyltransferase
Daniel H. O’Donovan, Clare Gregson, Martin J. Packer, Ryan Greenwood, Kurt G. Pike, Sameer Kawatkar, Andrew Bloecher, James Robinson, Jon Read, Erin Code, Jessie Hao-Ru Hsu, Minhui Shen, Haley Woods, Peter Barton, Shaun Fillery, Beth Williamson, Philip B. Rawlins, Sharan K. Bagal
Topics & Concepts
PRC2ChemistryFree energy perturbationMethyltransferaseCombinatorial chemistryProtein subunitLigand (biochemistry)Computational biologyStereochemistryBiochemistryComputational chemistryMethylationMolecular dynamicsDNABiologyReceptorGeneHistone H3Epigenetics and DNA MethylationCancer-related gene regulation