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Rational design of modulators

Trainee Achievements

Rational design of modulators

Hong Wang, working with T. Cardozo, has been working upon the rational design of modulators of the unfolded protein response. She has identified extensive van der Waals contact of the compound with a specific residue as crucial for its activity. This structural determinant distinguishes between the active and inactive compounds for the kinase PERK. Moreover, screening a flexible area containing PERK unique sequence has been found an effective strategy to achieve the selectivity of PERK inhibitors. These two novel structural determinants of ligand activity and selectivity would increase the success of in silico PERK inhibitors design.