ChemBioDraw Ultra

D structures of compounds used for pharmacophore modeling can be built using chemistry sofiware such as ChemBioDraw Ultra [18] or the compound builder of molecular modeling suites such as DiscoveryStudio [19], MOE [20], and Maestro [21]. After stmcture generation, the correctness of chemical properties, for example, atomic valences, bond orders, aromaticity definitions, stereochemistry, charges, and protonation states at physiological pH, has to be checked before compounds can be applied for VS studies [9]. 

Fig. 1.6 GUI of ChemBioDraw Ultra with calculated data and options to select template structures...

Fig. 7.9 Predicted hydrogen and carbon spectra of compound 1 using ChemBioDraw Ultra...

Figure 749 Acetaminophen has a phenol group that is subject to phase II metabolic conversion into a sulfate conjugate.This changes the ClogP value from +0.49 in the drug to -0.84, increasing the water solubility. This is the major urinary metabolite found in children in whom acetaminophen was administered. (ClogP values were determined using ChemBioDraw Ultra 13.0, Perkin Elmer Informatics, Waltham, MA).

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