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When Amaro added virtual drug molecules into her models, the compounds lodged in that cleft, stabilizing p53 just enough to allow it to resume its normal functions.
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In rodent models, the compound inhibits the development of cancers of the skin, duodenum, tongue, colon, mammary, and prostate glands [ 22, 23].
The photometric assays were accomplished, employing as a model, the compound formed reacting iron (III) with thiocyanate in acidic medium.
By modeling the compound fragmentation as a tree, we make the implicit assumption that each fragment in the fragmentation spectrum is generated by a single fragmentation pathway.
An intra-dimensional shift (IDS) modeled the compound discrimination paradigm with, importantly, novel odors and media for each IDS.
In the steroid receptor model, the compound enters the cell cytoplasm where it acts as a specific ligand, binding selectively to a high affinity receptor protein.
According to our predictions and X-ray models, the tested compounds are not occupying the selectivity pocket.
For these data sets, performance progression between the label removal model and the compound removal model was very similar.
We benchmarked their predictive signal, and demonstrated that the simultaneous modelling of the compound and cell line information improves the prediction of compound potency across the NCI60 panel compared with models trained on only compound information.
We used two quantitative structure toxicity relationship (QSTR) models to analyze the compounds for their toxicity.
We added random intercepts for each model and the compound symmetry correlation structure was considered.
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