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There had been no human injuries, Jogot told me — only a pig, from a neighboring compound.
The explosives ignited, injuring two in a neighboring compound who were escorted from the site".
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Moreover, the descriptor-based distance to a dedicated compound can be calculated to detect neighboring compounds.
The user can detect activity cliffs by locating compounds that stand out in the color coding, when compared to neighboring compounds in nearby 3D space.
This feature is especially useful when observing the change in the flux distribution upon gene knockout or over-expression experiments to identify the existence of alternative pathways or for the prediction of the concentration of immeasurable metabolites from the changes in neighboring compounds.
The incorporation of electron-rich benzothiophene, BT, substituents further enhances ordering, likely because of strong intermolecular donor acceptor interactions between the BT substituent and the electron-poor isoindigo core on neighboring compounds.
Taken together these results show the ability of drug networks in identifying novel applications for existing drugs, as well as to charachterise novel molecules by looking at the known properties of their connected neighboring compounds.
Activity cliffs can further be studied by investigating common properties of a particular compound and its neighboring compounds.
There is no information given on how the test set split was performed in the original article, however, the test set includes 5 neighboring compounds (see Figure 11).
Interestingly, single phase samples of CeCd3 could not be obtained in any of the runs suggesting that CeCd3 is only slightly more stable than a two-phase mixture of its neighboring compounds.
In addition, the similarity neighboring between compounds are also incorporated in PubChem Compound based on different 2-D/3-D structural features [44].
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com