Figure 11.

Representative examples of similar molecules constructed via four growth path types (Type I-IV, see legend and text for definitions) identified from best-first clustering from simulations initiated in four protein systems (Type I from 1AJV; Type II from 3BEL; Type III from 3DLG; Type IV from 1Q84). Top, middle, and bottom rows show, respectively, the CH pose, the AUA pose, and the pose overlap between the constructed molecules (CH = red, AUA = green). Also shown are the anchor name and anchor location (magenta shade) in each final pose. Protein residues hidden for clarity, cluster numbers identified after each pdb code.