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The biologically most important binding functions are deduced from a small set of compounds that cover a broad range of activity.
Systematic replacement of the hydrophobic residues with adamantane amino acids resulted in a small set of compounds with varying amphipathic character.
As the efficiency (number of single label predictions) generated by the conformal predictor will vary depending on the confidence level applied, evaluating different confidence levels will identify if it is better to screen a small set of compounds with higher confidence or a larger set but with more uncertainty.
Even though only a small set of compounds has been designed, the activity immediately matches that of the original peptides, supporting the proposed criteria for activity, i.e. not the peptidic nature of antimicrobial peptides is responsible for their activity but rather the proper arrangement of the relevant functional groups.
A small set of compounds previously synthesized and assayed for their inhibitory capacity against TcFR ([M mpo 2] metal complexes with M = PtII, PdII and VIVO and mpo = 2-mercaptopyridine N-oxide) and LmFR (licochalcone A) were screened by protein ligand docking using the NADH-LmFR and NADH-TcFR models here proposed and validated, gaining insight into their binding modes in each enzyme.
Finally, a small set of compounds (22) had curves that were unclassified.
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Each of the terms was validated through iterations of test and improvements (if necessary) over small sets of compounds.
As a result their application is typically limited to the screening of small sets of compounds by experts in molecular modeling.
This may be due in part to the fact that most published studies have focused on relatively small sets of compounds and so activity across multiple ND models remains to be tested.
Intestinal permeability in rats was studied using in situ techniques for small sets of compounds, 1978) and a sigmoidal relationship on lipophilicity, containing a molecular weight term, was formulated.
This is a useful approach for reducing experimental time and cost by extracting more information from a smaller set of compounds in drug screens.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com