Thymidylate synthase inhibitor program

Fig. 9. Thymidylate synthase inhibitors found after analysis with the computet program DOCK (see Table 2).

They started from the X-ray structure of thymidylate synthase (from E. coli bacteria) complexed with an inhibitor. A methyl probe was used with the GRID program to produce a contour map of strong interaction with the active site. On the computer screen, a naphthalene molecule (Structure 4.15) was bound into the active site, so that it had maximum overlap with the contours. 

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