Target molecule 340 INDEX

Strategies based on known, highly elaborated, but nevertheless readily accesible, starting materials with a "complexity index" as near as possible to the "complexity index" of the target molecule. This strategy has also been applied to non-natural compounds as, for instance, in the synthesis of triquinacene by Woodward [37] and in the syntheses of dodecahedrane by Paquette (Domino Diels-Alder adduct) [38] and Prinzbach ("pagodane") and their associates [39]. 

Fig. 4. (A) The other asymmetric Tversky similarity index, S VC, has a value of 0.69. Exchanging the roles of the query and target molecules (Q<=>T) gives (B), which shows that smaller target molecules are more likely to be retrieved from a large query structure using the asymmetric Tversky similarity index than the Tanimoto similarity index.

Using these auxiliary quantities the index x = xP(k, i) of an AO basis function in the density matrix P(K) of target molecule M can be computed from the row (or column) index z and serial index k of fragment density matrix Pk(cp(Kk)). The index x = Xp(k,i) depends on indices i and k and can be expressed using index k and the function Xf(k, a)... 

A formula index for all target molecules in this book and the accompanying workbook appears in the workbook. 

Fig. 3 is the synthesis-search tree output at the end of the first subgoalgenerating cycle. The S5nnbol table, which provides an index to the tree, lists five compounds at this stage, the target molecule and the four first-... 

MW fraction of reagents that absolutely do not end up in the final target molecule structure. Hypsicity index, HI... 

Fig. 22.2 Schematic representation of a generic chemical sensor. Targeted molecules interact with a chemically interactive material. As a consequence of the interaction, one or mtue, physical properties of the interactive material change. These quantities can be the teanperature (AT), the mass (Am), the electric conductance (AC), the refraction index (An) or the work function (Ad>). For each, and many others, of these quantities there are a number of devices that, once properly connected in an electric circuit, provide an electrical signal that is a fimction of the quantity of interactions occurring at the interface between the sensor and the caivironment...

The partitioning of the activated inhibitor between direct covalent inactivation of the enzyme and release into solution is an important issue for mechanism-based inactivators. The partition ratio is of value as a quantitative measure of inactivation efficiency, as described above. This value is also important in assessing the suitability of a compound as a drug for clinical use. If the partition ratio is high, this means that a significant proportion of the activated inhibitor molecules is not sequestered as a covalent adduct with the target enzyme but instead is released into solution. Once released, the compound can diffuse away to covalently modify other proteins within the cell, tissue, or systemic circulation. This could then lead to the same types of potential clinical liabilities that were discussed earlier in this chapter in the context of affinity labels, and would therefore erode the potential therapeutic index for such a compound. 

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