ROCS was tested on the 35 proteins with the highest number of CSMs in the processed ChEMBL data set (Table ; see Methods for details). For each of the 35 proteins, the ten most diverse CSMs recorded for that target were chosen for the evaluation (see Methods). These 350 selected CSMs (35 targets x 10 CSMs) served as queries for screening of a knowledge base of 272 640 non-CSMs (covering 3642 different proteins) with ROCS (Figure ). Number of ligands that are non-complex small molecules.