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ChEBI stores features of compounds in separate tables.
According to the distribution of features of compounds (substrate and product) and enzymes, it shows that enzymes contribute more to the interaction process.
Since oxidative stress has been associated with a number of diseases, we attempted to identify structural features of compounds from different structure classes and activity groups to obtain a better understanding of the mechanism of ARE pathway activation.
There are several computational in silico tools that help chemists and biologists understand the complex physico-chemical features of compounds, and hence to predict the BBB properties of a molecule.
Although the common chemical features of compounds 76.2, 76.3, 76.4 and the parent compound 76 include a thiazolidinedione core with an aminoethyl side group, the effects on cell proliferation suggest that the test compounds may have differences in their mechanisms of action.
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Special attention is given to highlight the features of compounding machinery.
Eighteen cases showed features of compound nevi, and 11 were junctional.
The detailed structure activity relationships were analyzed and the binding features of compound 10b (IC50 5.38 μM) was predicted using CDOCKER program.
Combining structure features of compound 5 with the reversed amide selectivity handle from compound 6 yielded a much improved radiotracer lead PF-7191.
The binding features of compound 11a within PARP-1 and PARP-2 were investigated respectively to provide useful insights for the further construction of new isoform selective inhibitors of PARP-1 and PARP-2 by using CDOCKER program.
Furthermore, the binding features of compound A14 within E. coli PDHc E1 were investigated to provide useful insights for the further construction of new inhibitor by molecular docking, site-directed mutagenesis, and enzymatic assays.
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