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In addition, the screening laboratories under the NIH Molecular Libraries Program MLPP) share a common compound library, i.e. the Molecular Libraries Small Molecule Repository (MLSMR), which is required to be tested for each assay project if possible.
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This approach is particularly useful in cases where structural information is lacking, although complicated by the frequent use of synonyms, which biologists often prefer to systematic IUPAC compound names [ 33], and the occurrence of homonyms (where unrelated compounds share a common name see Figure 1g).
To allow the machine learning algorithm to focus on side groups, it is necessary to employ data sets in which all compounds share a common scaffold.
As a consequence of this structural feature, these compounds share a common mode of action.
These compounds share a common cyclic sesquiterpene skeleton with a C-12, C-13 epoxy ring (Fig. 1A).
Treatment of cells with PMA and DesCoA did not lead to significantly greater effects, indicating that the two compounds share a common mechanism of reducing insulin signalling.
Similarly, substructure searching is a viable option in cases where patents contain compounds that share a common structural entity.
For example, the array [1, [ CHEMBL234638", "CHEMBL278703", "CHEMBL234633"]] contains 3 compounds that share a common scaffold with ID 1.
Sphingolipids are a complicated family of compounds that share a common structural feature, a sphingoid base backbone that is synthesized de novo from the amino acid serine and a long-chain fatty acyl CoA, then converted into ceramides, phosphosphingolipids, glycosphingolipids and other compounds.
The compounds also share a common pharmacophore in their native configuration.
Comparisons of interaction geometries can be seen in the literature reporting QSAR and comparative molecular field analysis (CoMFA) studies of two or more drug compounds that share a common target or equivalent binding sites in homologous proteins [48].
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