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If several test results were available for the same compound, we used the highest reported in vitro potency.
Because TxA2 is an unstable compound, we used a stable TxA2 analogue U-46619 (100 nM) to induce contraction in isolated rat small mesenteric artery segments (Figure 1A).
We verified that the ICI compound we used is a potent zebrafish ER-antagonist both in vivo and in vitro (Table 2, see below).
To identify a potent anti-Pol-β compound, we used an in silico high-throughput structure-based molecular docking approach and screened approximately 140,000 small molecule compounds (molecular weight <500 daltons) for their ability to interact with the APC-binding site of Pol-β (Fig. 1A) [48].
Rather than use the midpoint of each age category to calculate the amount of time over which to compound, we used the extremity of the intervals to minimise the compounding time.
As a starting compound, we used dLVT (Rimpler, 1971), an OT analogue with only one potential binding site for a chelating agent: the free ɛ-NH2 group of the lysine residue in position 8.
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Aiming to develop new antileishmanial lead compounds, we used a rational approach to synthesize a new set of sulfonamide 4-methoxychalcone derivatives (3a 3i) and evaluate the sulfonamide and methoxy moieties as promising adding-groups to chalcones.
The compounds we used for our virtual screening targeting the HLA-B*57 01 HLA-B*57 01e extracted from the DrugBank database (https://www.drugbank.ca/).
The supplement gives detailed insight into the compounds we used for testing and the results of the screening, in comparison with the predictions [see Additional file 4].
Near neighbor analysis to find chemically similar compounds We used ChemAxon's JChem (Version 16.5.30.0) to find structurally similar compounds between known and predicted drugs for each of the target.
In order to generate the underlying graph structures representing chemical compounds, we used Molfile format [40].
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