Figure 9.

Average value of MAE for the sub-set of compounds with experimental residence times in the ranges of (<1s), (1s-2s), (2s-3s), and (>3s) as obtained in 100 simulations for different test sets and compared with the Dummy-model (null-hypothesis) and τRAMD for the same set of compounds. (A–C) For the complete set of compounds in models (A–C), respectively; (D) For the data-set model A* (model A without outliers); (E) Only a sub-set of indazole compounds from the data-set A was used; (F) Only molecular features were used.