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The most potent compound, compound 30, showed significantly improved neuroprotection against neuronal injury in primary neurons.
A highly potent and orally bioavailable compound (compound 9) was identified and selected for development.
Finally, the proposed method was successfully applied to determine the phenolic acids in a Chinese medicine compound, compound danshen dripping pills.
The optimal compound, compound a12, dramatically attenuated the cell death of glutamate-induced HT22 cells by preventing the generation of ROS and increasing the level of GSH.
Merck compound, compound 2, was obtained by Ferrara University with a few modifications from the literature ([ 25] and WO2004087050).
For each compound, compound details, assay details, target details and literature references are provided (Gaulton et al. 2012).
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This idea is consistent with the small difference in 3-D scoresrity scores between the NN-pairs and random compound-compound pairs, as depicted in Figure 15.
That is, only the conformer pair with the greatest similarity per compound-compound pair contributes to the average and standard deviation of the resulting similarity scores.
For the multiple-conformer approach, however, three different distributions were generated: the unique conformer-conformer pairs (Figure 2, Scenario B), the unique conformer-compound pairs (Figure 3, Scenario D), and the unique compound-compound pairs (Figure 4, Scenario E).
As shown in Figure 15, the single-conformer approach does not result in a noticeable difference between the average 3-D similarities for the NN pair and those for the random compound-compound pair, with distributions that considerably overlap.
For the single-conformer approach (Figure 1, corresponding to Scenario A in Table 1), the similarity score distributions for the unique conformer-conformer pairs and the unique compound-compound pairs are identical (since only one conformer per compound is considered).
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com