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Baumgartner, R. et al. Dual binding mode of a novel series of DHODH inhibitors.
Crystal structures showing the binding mode of (a) 2 (PDB code 4BUY 18, (b) -8 and (c) 9 to TNKS2 catalytic domain.
Crystal structures showing the binding mode of (a) 10 (PDB code 4BU3 18, (b) 13, (c) 14, and (d) 15 to TNKS2 catalytic domain.
Baumgartner R, Walloschek M, Kralik M, Gotschlich A, Tasler S, Mies J, et al. Dual binding mode of a novel series of DHODH inhibitors.
Crystal structure showing the binding mode of (a) 29, (b) 30, (c) 31, (d) 32, (e) 33, (f) 34 to TNKS2 catalytic domain.
We determine the binding mode of a macrocyclic radicicol-like oxime to yeast HSP90 by combining computer simulations and experimental measurements.
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To our knowledge, these are the first structures of MK2 showing the binding mode of an inhibitor with high binding affinity (IC50 8.5 nM).
Understanding the binding mode of an antagonist in the SMO receptor is crucial for the rational design of new antitumour agents.
We report that by manipulating the binding mode of an antibody fragment to the transferrin receptor (TfR), we have developed a Brain Shuttle module, which can be engineered into a standard therapeutic antibody for successful BBB transcytosis.
The work described herein demonstrates the utility of structure-based drug design (SBDD) in shifting the binding mode of an HTS hit from a DFG-in to a DFG-out binding mode resulting in a class of novel potent CSF-1R kinase inhibitors suitable for lead development.
In addition, the observation of a 'flipped' binding mode of an oxobenzimidazole analog in an AR ligand binding domain (LBD) model, led to the design and discovery of the novel oxindole series (e.g., 2) that is a potent full antagonist of AR.
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