Benchmarking Free Energy Computational Methods for Revealing the Interactions Driving PARP1 Selective Inhibition
Alejandro Feito, Natàlia DeMoya‐Valenzuela, Cristian Privat, Andrés R. Tejedor, Marco DelValle-Carrillo, Sara Cembellín, Lucía Paniagua‐Herranz, Adiran Garaizar, J. Oller-Iscar, Alberto Ocana, Jorge R. Espinosa
This study benchmarks computational methods to predict PARP1 vs PARP2 inhibitor selectivity, finding FEP and PMF outperform MM/PBSA in accuracy.
bioRxiv · Dec 29, 2025 · PreprintBioinformatics