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Exact(14)
Compounds with acid moiety were found to be potent inhibitors of DPP-IV without inhibiting CYP 3A4.
Fourteen drugs with this structural moiety were found in the hepatotoxic class, 13 in the possible hepatotoxic class, but zero in the nonhepatotoxic class.
Also for molecule 3, atoms in the alkyl linker and partly in the piperazine moiety were found to be most important for similarity.
In the expanded LiverTox dataset, 19 drugs with this moiety were found in the hepatotoxic class, 3 in the nonhepatotoxic class, and 2 in the possible hepatotoxic class.
Ten compounds with this structural moiety were found in the hepatotoxic class, 1 in the nonhepatotoxic class, and 4 in the possible hepatotoxic class.
Eight compounds with this structural moiety were found in the hepatotoxic class, 14 in the possible hepatotoxic class, and only 1 in the nonhepatotoxic class.
Similar(46)
Again, the piperazine moiety was found to be most important.
On the other hand, the triazole moiety is found in many important biologically active compounds.
The ortho position of the benzyl moiety was found to be favorable for introduction of substituents.
The fluorine lateral moiety was found to have an adverse effect on the liquid crystallinity.
At more positive potentials oxidation of the bezno-15-crown-5 ether (B15C5) moiety was found.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com