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The unconnected compound filter was already implemented in MetFrag2010 to remove salts and other unconnected substances that could not possibly have the correct neutral mass from the candidate list.
After deep inhalation through a volatile organic compound filter, subjects exhaled at two different flow rates (50 ml/sec and 75 ml/sec) into Teflon-coated bags.
It is important to note that this filter leads to a clearer drawing but any kind of compound filter could be applied.
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We follow the compound filtering procedure described by Cheng et al. [ 17] and use expression signal strength (ESS) to filter the cell line specific compound profiles.
Using XSum and the compound filtering procedure, we show CMAP can give better than random performance on a relatively large number of gene signatures, which were generated from a single source using a simplistic protocol.
To demonstrate the effectiveness of the compound filtering process, we reported the experimental result on all unfiltered compounds in Additional file 1: Table S4, where none of the AUC measure is statistically significant.> -wrap-foot>> AvgAUC0.01 is not calculated because of limited sample size.
To reinforce this distinction, compounds filtered out by the first checkpoint are labelled mutagenic while those filtered out by the second checkpoint are labelled suspicious: this label is a warning that denotes a candidate mutagen, since it has fired a SA with low specificity.
For TCM compounds filtered by virtual screening, the interactions of the docking poses in the docking simulation may be modified under dynamic conditions.
The experimental result using compounds filtered using Expression Signal Strength (ESS) is shown in Tables 1 and 2. The AUCs for XSum are significantly different than random at false positive rates of 0.01 and 0.1, as well as across the entire ROC.
The formed red compound was filtered off, washed with ethanol and crystallized from DMF.
The formed yellow compound was filtered off, washed with ethanol and crystallized from ethanol.
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