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An analysis of known 'Rule of Five' compliant drug shapes using this methodology clearly highlights compound libraries that may be reasonably expected, shape wise, to interact with biologically relevant protein active site topography and those that, although being structurally diverse in shape, have little chance of being pharmacologically productive.
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This review highlights compounds in development for the treatment of tumours of the central nervous system which are structurally based on the indole, carbazole and indolocarbazole scaffolds, under the expectation that it will highlight new avenues for research for the development of new compounds to treat these devastating neoplasms.
These multifunctional properties highlight compound 7k and 7m as promising candidates for further development of multi-functional drugs against AD.
Overall, all these results highlighted compound 4c as a promising and innovative multi-target drug prototype candidate for AD treatment.
Furthermore, the highlighting compound 21 demonstrated excellent inhibition activity against EGFR-TK with the IC50 value of 3.62 nM, similar to that of Gefitinib(2.21 nM).
We show how to quickly identify and highlight compounds with unique mono- and dual- selectivity for certain targets in the curated HTS matrix.
Our findings demonstrated that five compounds were active against intracellular forms, highlighting compounds 1e and 1f, with EC50 2.20 and 2.70 μM, respectively, and selectivity indices (SI) = 50 and 36, respectively.
Overall, these achievements highlight compounds 3 and 5 as potential T. cruzi cell invasion blockers by means of a galectin-3 binding-related mechanism, revealing galectin-3 as an important host target for design of novel anti-trypanosomal agents.
Chemicals have the highest potential to add value on a vegetable biomass chain because of the importance of conventional chemical industry and fine chemical chemistry for different sectors of economy, highlighting compounds that may be used as building blocks, intermediates of synthesis and specialties.
Thus, CSNAP highlighted compounds with known anti-proliferative properties and analogs of these compounds that may be more efficacious.
Additionally, a dynamically linked table highlights the compound selected in the loadings plot.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com