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Among others, ranking of the constitutional assignments by chemical shift deviation and/or substructural elements have been tested [25, 26] integrated to COCON runs.
Due to their comparable overall composition, molecular shape, pharmacophore and substructural elements these 20 drugs form a relatively tight group in each of the five property spaces in webDrugCS (Fig. 4).
The substructural elements that made the current CNS drug set were also identified.
The critical substructural elements of the CNS drugs are listed in Table 2.
The substructural elements that might be useful for the CNS drug design are provided in Table 2.
In what follows, we use the term secondary structure to include both the classical helices and sheets, and other common substructural elements.
Similar(52)
These two states – the canonical and the rearranged - differ only in the translocation of a single substructural element – known as lobe A – by 100 angstroms (an atom of hydrogen is about one angstrom in diameter).
Figure 4 The 14 molecules found in Beilstein containing the 1-nitro-prop-2-en-Z-ylidene substructural element all have the substitution pattern of 18 and 19.
According to Langacker, word meaning is precisely a matter of 'profile/domain' organization: the profile corresponds to a substructural element designated into a relevant macrostructure, whereas the domain corresponds to the macrostructure providing the background information against which the profile can be interpreted (Taylor 2002).
When the 15N-HMBC correlations and fixed atom types are added to the COSY and 13C-HMBC based calculation the statistical filter excludes only the constitutional assignments containing the 1-nitro-prop-2-en-Z-ylidene substructural element (see Figure 3).
Deterministic analysis is investigated based on the improved hybrid interface substructural component modal synthesis method (IHISCMSM).
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