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The third type, commonly referred to as off-target interactions (or polypharmacology if this is a designed property), are derived from compound specificities recorded from cross-screening results.
Further molecular modeling and testing with additional compound chemotypes might help illuminate the particular binding interactions that are involved in compound specificities.
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With the present generation of xenograft models and the detailed knowledge of their genomic profiling, it is believed that human xenografts are very powerful tools to investigate compound efficacy, and to define compound specificity (in case of a target-specific agent) or identify (in case no target is known) the mechanism of action.
The yeast consensus reconstruction draws upon data sources with varying levels of compound specificity.
In order to test the compound specificity, we used two sets of ubiquitination reaction.
Each new model is applied to all datasets in the database to classify compound specificity.
The selectivity between imprinted and nonimprinted polymer and the compound specificity were studied by equilibrium rebinding measurements.
Several hurdles still need to be overcome, including improved compound specificity and the importance of many key pathways for homeostasis and host defense [ 37].
This generates an inability to predict compound specificity for a particular kinase, and the subsequent need to analyze large numbers of kinases through a screening or profiling approach.
In order to gain insights into potential molecular determinants of compound specificity and starting points for compound variations in future development efforts, we analyzed the docking positions and orientations of 3 and 4 and differences in the respective binding sites between the Sirtuin isoforms.
Furthermore, TZDs show compound-specificity. TRO and CIGLI acted as antiproliferatives on ovarian cancer cell lines, while ROSI and PIO did not.
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