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To get insight on what are the most common scaffolds in PubChem we analyzed each level separately and extracted ten most common scaffolds at each level.
Once the most common scaffolds and chains are identified, they need to be visualized with their size scaled according to the frequency in the parent database.
Molecule Cloud visualizing the most common scaffolds of more than 350,000 bioactive molecules (having activity below 10 μm) from ChEMBL is shown in Figure 5.
Figure 3 The 250 most common scaffolds of molecules from Wikipedia presented as a Molecule Cloud diagram [ 11 ] documenting diversity of entries.
The Molecule Cloud graph with the most common scaffolds present in about 12 million ZINC structures is shown in Figure 4. Figure 4 Molecule Cloud of the ZINC database.
One of the most common scaffolds established in multiple organisms is Miller's [ 28 ].
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Moreover, the ten most common scaffold correspond to each other, as can be seen in Fig. 4.
On these levels, the most common scaffold cover very similar portions of the PubChem compounds – (81.35%) in case of level 3 and (80.12%) on level 4.
While benzene is the most common scaffold type in NP (2.2%) and ChEMBL datasets (3.4%), the relative abundance of benzene in these datasets is far lower than that in the other datasets.
Most common level 7 scaffolds can be seen in Fig. 7.
Most common ring connectivity scaffolds (level 2) and their frequency in PubChem compound database.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com