To determine the optimal length of MD simulations for information extraction, we tested 5 timescales from 10ns up to 200ns. summarizes the results of testing different MD lengths with the RF models. The results (Figure ) show varying correlations, both with random and target splits. For random splits 50ns runs have slightly higher correlation values (PCC and r2) but show a lower RMSE at 20ns. For the target split, 20ns show best performance estimates for all three measures (PCC, r 2 and RMSE values). Taken together the 20ns simulation length should provide good performance balance for both random and target splits. We assessed what is the difference in affinity correlations between individual time series descriptors (ts_descriptors) derived from 20ns compared to 200ns MD simulations. We filtered all cross-correlated ts_descriptors from the two simulation lengths, and compared the shared 36 ts_descriptors. The results show a significant gain in around 40% of tested ts_descriptors (14 out of 36, with Δ > 0.1) in favor of 20ns simulation length. Comparable correlations are registered for 22 ts_descriptors (Δ < 0.1). Interestingly there was no descriptor that had more than 0.1 correlation difference in favor of the 200ns simulation.