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Figure 3
FIGURE 3. Application of protein-ligand docking to hit-to-lead optimization. The wet chemistry hight throughput screening was applied toward human lymphoid tyrosine phosphatase (LYP) (Target C). The best HTS hit was used for substructure search through one of the databases of commercially available ligands. 1075 best ligand matches were retained and docked into the LYP active site. 10 ligands from top 25 predicted hits were assayed in vitro. Both true binders (green dots) and false positives (red dots) are shown.
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