Fig.5

Chemical space map representation for compounds generated by Pocket Crafter or the reported HTRF screening. t-SNE was used for visualizing data by giving each datapoint a location in this two-dimensional map. The diversity of chemical space generated from Pocket2Mol is represented in green. In comparison, compounds obtained from Novartis diverse library HTRF experimental screening are depicted in pink. The overlapped chemical space (based on a buffered radius of 0.02) between Pocket2Mol and Novartis HTRF screened library is represented by the light brown. The two published WDR5 WBM binder scaffolds from HTRF screening, namely WM-662 (indicated by a red star) and Compound 1 (depicted by a red circle), are among the virtual hits generated by the workflow after filtering and hit calling (shown in dark brown). The three novel hits from Pocket Crafter, PC-1, PC-2 and PC-3 (related to Fig. 9) are marked by cross symbols in blue, red and purple respectively, which are not covered by HTRF screen with Novartis library