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We have also used the predicted models to screen a set of novel molecules identified as miRNA inhibitors derived from different literature sources [14 16, 26, 27].
3D-fingerprints also returned different nearest neighbors compared to 2D-fingerprints when searching for analogs of folded molecules identified as bound ligands in the Protein Databank.
3M imidazoquinoline (IRM) molecules were the first synthetic small molecules identified as TLR agonists and can affect their biological activities through TLR7, TLR8, or both.
During the first non-clinical steps, molecules identified as potential candidates are screened for their toxicological profile, which allows to eliminate some but also to identify possible "target" organs.
Two molecules identified as better leads and were modified synthetically to obtain thirty novel analogues belonging to 2-iminothiazolidine-4-ones and 4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamides.
In addition, molecules identified as crucial for development in vivo may likely serve as key substrate molecules for potential small molecule drug target intervention and for the establishment of conditions for stem cell manipulation such as in vitro organ formation.
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FAAH efficiently degrades anandamide, the second molecule identified as potential EC.
It was the first molecule identified as a receptor for P. falciparum cytoadherence (Ref. 90), although since then, it has received relatively little attention.
A list of networks with a high score of >20 and the corresponding differentially expressed molecules identified is provided as supplementary file (Additional file 1: Table S1).
A total of 4638 molecules from a pool of 238,819 molecules were identified as hits while 297 molecules were indicated as highly active.
In comparison with the parent molecule, this molecule was identified as a stronger ROS (O2∙− and H2O2) inducer and cytotoxic agent, and manifested more than 15-fold selectivity toward A549 cells over normal WI-38 cells.
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