Fig. 10.

Top: the true overlay of the ligands from the checkpoint kinase complexes 2br1, 2brb, 2brg, 2brh, 2brm, 2bro (carbons in magenta) superimposed on the corresponding ligands from one of the correct solutions obtained for the Chk1 test set (carbons in green, remaining ligands in set omitted for clarity). Bottom: the same true overlay superimposed on ligands 2br1… 2bro from one of the incorrect outlier solutions. Both have the requisite clusters of donor and acceptor atoms (shown as spheres) but the acceptor cluster in the incorrect solution involves the wrong pyrimidine nitrogen