Into the Clinic: Developing potent and selective kinase inhibitors using at-scale FEP and protein FEP: a Wee1 case study


Jennifer Knight


Free energy calculations are revolutionizing how early-stage drug discovery campaigns are undertaken. Robust free energy methods can rapidly provide on-target and off-target potency predictions to identify promising chemical matter for synthesis, inspiring further rounds of ideation and optimization. In this webinar, we discuss the discovery of novel Wee1 kinase inhibitors using a strategy that couples ligand free energy calculations with protein free energy calculations to simultaneously find promising chemical matter and de-risk for off-target liabilities. Designs with optimal potency and selectivity profiles can be rapidly identified and prioritized for synthesis, thereby accelerating drug discovery timelines.