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If no compounds are selected, these links will be applied to the entire search result list by default.
A set of top ranked compounds are selected and synthesized/acquired for further investigation using experimental techniques [1 7].
Consequently, more potentially biologically active and less potentially inactive compounds are selected in virtual screening for further processing in the drug discovery pipeline (e.g. in vitro, in vivo).
In the first step all compounds are selected, whose FragFp descriptors contain at least those bits that constitute the query fingerprint.
The top ten hit compounds are selected and tested in vitro, and five of them display PLK1 and EEF2K inhibition in vitro.
Candidate hit compounds are selected using the following method.
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12 compounds were selected, based on diversity of structure, predicted high affinity and selectivity at the α1D- subtype compared to α1A- and α1B-ARs.
Six compounds were selected from each of the NCI and LeadQuest GPCR database unique α1D-AR hitlists for in vitro testing at the α1 ARs (Figure 1).
Thirty two compounds were selected and synthesized.
Finally most promising compounds were selected from molecular modeling studies.
The top-scored compounds were selected for binding affinity calculation.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com