“…A subset of 20 systems (Table S4) was selected for benchmark the quality of the solutions provided by GPathFinder. While maintaining the diversity, all of them have data available about the ligand diffusion channel/s, obtained either by computational [10,21,22,23,24,73,74,75,76,77,78,79,80] or experimental [41,42,75,81,82,83,84] methods. Twenty runs per system were carried out, optimizing steric clashes and Vina score simultaneously.…”