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Among the 4.6 million biological activities associated with the compounds considered in this study, 2.0 million (44%) indicate a biological response less than 10 μM.
Therefore, the concentration distributions only illustrate the upper ranges of risk associated with the compounds.
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Despite its sinister nature, this is only the fourth lab death associated with the compound.
This compound URI was then passed as input to the 'Patents for Compound: List' API call to retrieve a list of patents associated with the compound of interest.
The COSY, HMQC, and HMBC spectral data associated with the compound were fed to the program and the MCD was generated.
A link to PubMed articles associated with the compound via depositor-provided cross-references is displayed under the Depositor Provided PubMed Citations section, and a link to those associated with the compound via common MeSH annotations is shown under the NLM Curated PubMed Citations section.
In silico screens have several purposes, selection of compounds for experimental testing and/or to get early warning of any potential risk associated with the compound in the form of e.g. alerting substructures.
This was done by selecting modules identified in the previous step that were associated with the compound and overlaying them on the disease-specific IMCN (Figure 1f).
For over 80% of the compounds, we predict the enzyme associated with the compound as the first or second most likely one.
However, while this amino antioxidant has been widely used untill now [[ 47]], its application is currently undergoing serious review, due to the possible risks associated with the compound.
Determination of the structure of the MRCKβ kinase domain associated with the compound reveals similarities to ADP in the way that it is associated with the nucleotide binding pocket.
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