Figure 10.
The CNS MPO algorithm expands design space while maintaining alignment of desired attributes. Plots display the distribution of compounds from the diverse set that possess full alignment of ADME properties against each of six physicochemical properties (ClogP, ClogD, TPSA, MW, HBD, pKa) in relationship to their CNS MPO desirability scores. Orange lines represent potential hard cutoffs, where hard cutoffs in this example were defined by the CNS MPO optimal property values, for each of the physicochemical properties: ClogP = 3; ClogD = 2; TPSA, high value = 90 Å2 and low value = 40 Å2; MW = 360; HBD = 0.5; and pKa = 8.