Searches were carried out against the NCI database using 2D-MEP signatures, with the same set of query compounds.
From our initial 1D search, it was clear that a hydroxyl on 17-_-estradiol was positioned with opposite orientation to the database hits, likewise for a hydroxyl on coumestrol. This makes little difference in the shape-only search, but is critical when e
Results for the 2D-MEP search clearly show the influence of electrostatics. This is most dramatically seen for 17-_-estradiol, and and to a lesser extent for coumestrol; the top seven hits for each of these queries are shown on in Fig. 11. Compounds ident
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