Exploring the effect of PARP-1 flexibility in docking studies.

Highlights: [•] We used REMD simulations to sample the conformational space of ligand-bound and unbound PARP-1. [•] We observed the formation of an accessory pocket in the catalytic cleft of PARP-1. [•] The selection of a PARP-1 conformation containing the accessory pocket improves the results of docking studies. [•] This study highlights the beneficial effect of incorporating PARP-1 flexibility in docking studies of PARP-1 ligands. [Copyright &y& Elsevier]