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Calculated binding mode

Nevertheless, the regions conferring selectivity towards CYP2C9 could be used to construct a receptor-pharmacophore model. This model agreed nicely with the calculated binding mode of diclofenac pointing its aromatic 4 position towards the heme. Hydroxylation of this position is specific for CYP2C9. [Pg.68]

FIGURE 5.2 Pt(lll) (N 12) cluster showing only the hrst atomic layers. The calculated binding mode of methanol is shown on Pt(lll). [Pg.134]

Fig. 8.12 Experimental validation of the predicted conformation and the actual binding mode of compound 43. The X-ray structure is overlaid with its calculated counterpart (colored in orange). Fig. 8.12 Experimental validation of the predicted conformation and the actual binding mode of compound 43. The X-ray structure is overlaid with its calculated counterpart (colored in orange).
Recently, scientists at Vertex have published the BREED approach for determining new compounds with a high likelihood of activity based on three-dimensional binding mode similarity (Fig. 14). When coupled with the automated SiteSorter site alignment calculations in TIP, BREED... [Pg.167]

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See also in sourсe #XX -- [ Pg.114 ]



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Binding modes

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