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Here the negative class was comprised of compounds for which no significant inhibition was seen at any concentration of the test compound ("activity outcome" = 1 [34]) or for which the AC50 was ≥ 10 μM.
A large experimental data set (n = 995) comprised of compounds with kOH values ranging from 7.9 × 105 to 6.8 × 1010 M−1 s−1 was considered and several molecular descriptors were calculated.
The EXD supplement was comprised of compounds from the roots, stems or leaves of six different Chinese herbs.
[5] Asembo is comprised of compounds or clusters of houses occupied by family members.
Thus, although the test set is comprised of compounds and cell lines that are also present in the training data, the training and test sets are comprised of different compound cell line pairs.
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The CLS is comprised of Compound Linguistic Variable (CLV) and Deductive Rating Strategy (DRS).
The libraries were obtained from the NCI (Diversity Library I) comprised of 2,918 compounds and a 10,000 compound diversity library from ChemBridge, Inc. (DiverSet-EXP).
To produce reliable and reproducible classification models for hERG blocking, the initial set of 180 chemicals was split into two subsets: a balanced modeling set consisting of 118 compounds and an unbalanced validation set comprised of 62 compounds.
This reveals that the efflorescence is mainly comprised of sodium compounds regardless of the binder type.
On those comprised of oxidizing compounds sulphur mustard was converted into sulphur mustard sulphoxide.
The clusters comprised of aromatic/ringed compounds like toluene, ethenyl benzene etc.
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