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Figure 1

FIGURE 1. Application of protein-ligand docking to de novo ligand discovery. The complete NCI DTP compound database (275,000 compounds) was docked into the active site of furin serine protease (Target A). The best hist were thouroughly redocked (black dots), sorted by binding energy, and top 25 ligands were ordered. The available ligands were assayed in vitro. Both true binders (green dots) and false positives (red dots) are shown.

Figure 1