PARP1 and prostate neoplasm: Here, we perform a comparative assessment of three computational methods─Molecular Mechanics/Poisson-Boltzmann Surface Area (MM/PBSA), Absolute Binding Free Energy (ABFE) and Umbrella Sampling (US) calculations─in their ability to recapitulate PARP1 versus PARP2 selectivity for eight clinically relevant PARP enzyme inhibitors used in ovarian, breast, and prostate tumors, among others.