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MUV consists of assay data from 17 targets, each with 30 actives and 15000 decoys.
Prediction networks, based on the ability of assay data to predict the results of other assays are generated and then used to select assay data suitable as a training set for a general cytotoxicity model.
Although there are gaps in the understanding of why the combination of assay data used to derive the predictive cytotoxicity model works, the model is still an extremely useful tool and also supports previous evidence in the literature that toxicity is related to lipophilicity.
The quality of assay data is high.
Large-scale mining of assay data has revealed different facets of promiscuity.
However, it is not certain that further increasing amounts of assay data will indeed significantly alter the currently emerging view of compound promiscuity (vide infra).
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BLAV participated in sample harvest, performance of assays, data analysis and manuscript preparation.
Importantly, we obtained similar results through SAM analysis using three randomly chosen experiments over the entire series of assays (data not shown) revealing that a limited number of repeats would be sufficient to obtain reliable data with Actichip.
The individual laboratory means are given in Technical Appendix Tables 2 and 3; relative variation of the individual laboratory estimates for the quantitative assays is illustrated by the box-and-whisker plots in Figure 2. Intralaboratory variation was lower than the interlaboratory variation for both types of assays (data not shown).
However, it was not suitable for normalization of serum miRNA as the levels in serum were below the limit of detection of our assay (data not shown).
An advantage of the use of ChEMBL data is that it allows the analysis of the significant quantity of biological assay data available in the literature.
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