The novelty of the virtual hits was estimated by comparing the retrieved compounds of each target to the compounds reported in ChEMBL. In all three cases, most of the virtual hits are clearly different from those in ChEMBL as demonstrated by the distributions of Arthor fingerprint similarities between studied compound sets (Figure ). training . Thus, one of the planned future improvements to the SpaceHASTEN software will be to replace the currently utilized version of chemprop with the newest version.