Fig. 5: Diversity analysis.

a Average distance of two-cycle libDESIGN library samples to ADEL. b Average distance of two-cycle libDESIGN library samples to LDC collection. Scores are represented versus library size and lines connect enumeration sets (10,000 compounds each) drawn from samples prepared using internal BBs only to samples using all types of BBs. c Spread design using the ADEL and LDC collections as reference for two-cycle libDESIGNs using internal BBs only. Scores are represented versus library size.