BioinformaticsbioRxivPreprint
Benchmarking Free Energy Computational Methods for Revealing the Interactions Driving PARP1 Selective Inhibition
Alejandro Feito, Natàlia DeMoya‐Valenzuela, Cristian Privat…·Jorge R. Espinosa
This study benchmarks computational methods to predict PARP1 vs PARP2 inhibitor selectivity, finding FEP and PMF outperform MM/PBSA in accuracy.
DOI 10.64898/2025.12.29.696816