Fig. 5. Details of the crystal structure search for the target XXIII compound.

a Diagram of the target XXIII compound. b Diagram of the five fragments used to generate the target XXIII molecule. c Scatter plot of the cost function C_ICC against cost function C_ZZP for the accepted structures in each of the three different rounds of filtering in the search for the $Z^{\prime }=1$ polymorphs. After clustering the structures surviving the third filtering round, 5 structures are found corresponding to the 5 known polymorphs of target XXIII. The high number of fragments in the molecule allow only a small number of physically meaningful conformations to be generated in the initial step, reducing significantly the number of structures generated at each stage. Overlays for the predicted structures are provided in Section 5 of the SI. High van der Waals free volume structures were excluded from the plot. Source data are provided as a Source Data file.