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In initial screening and quantitative evaluation, compound 2r was among the most active agents, exhibiting in the same time the lowest toxicity.
In the cytotoxic evaluation, compound (R -10b effectively inhibited the pR -10bration of c-Meffectivelye human cancer cell linhibited0 from 0.19 the0.71 μM) and c-Met activation-mediated cell metastasis.
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On the basis of comprehensive evaluations, compound 8d which showed strong TRPV1 antagonistic activity, middle COX-2 inhibition, weak ulcerogenic action and had no hyperthermia side-effect was considered as a safe candidate for the further development of analgesic drugs.
In kNN calculations, each evaluation set compound is compared to all training set compounds and the top k compounds with highest T values were selected as the nearest neighbours (NNs).
Herein, a sensitive and rapid HPLC MS/MS quantitative method was developed and validated for the further pharmacokinetic evaluation of compound 3 in rats.
In addition, biological evaluation of compound 4 showed that it displays significant antitumor activities in FGFR1-amplificated H1581 and FGFR2-amplificated SNU-16 xenograft models.
In silico drug design and biochemical evaluation identified Compound 1 (Cmp1) as a selective inhibitor of human DHODH in vitro (IC50 1.5 ± 0.2 nM).
These data can be used to define sets of rules for the evaluation of compound toxicity.
The final score was calculated based on the types of the NNs (active or inactive), to arrive at the prediction score for each evaluation set compound.
In this study, we proposed a method for target selectivity evaluation and compound promiscuity identification by analyzing the biological test results in PubChem.
Evaluation of compounds for cell proliferation identified active compounds 11b, 11d and 11h against MCF7, MDA-MB-231 and A549 cell lines.
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