Fig. 5. Typical times to select pathways from the solution graphs. (a) Times t100 to select 100 lowest-cost pathways from graphs of different sizes (graph size increases as the search algorithm identifies new solutions); (b) times tn to select n lowest-cost pathways from the maximum-size solution graphs considered here (∼3000 nodes for triarylamine from Fig. 6; ∼12 000 nodes for Bayer's Clofedanol from Fig. 7; and ∼5400 nodes for Amgen's AMG641 modulator of the calcium sensing receptor from Fig. 8). Cross markers are for selection without diversity penalty P; solid circles are for selection with penalty P = 10 000.
