Sentence examples for more flexible compounds from inspiring English sources

For more flexible compounds or in cases where there is some evidence of increased conformational strain required for binding, enlarging the energy window might be of help, of course at a price of increased computational cost.

However, few studies have tested in details the sampling of larger more flexible compounds, which are also relevant to drug discovery, including therapeutic peptides, macrocycles, and inhibitors of protein protein interactions.

As expected, plotting the distribution of inter-model RMSD values against the #RotB descriptor (Additional file 1: Figs. S9 S10) confirms that with an increased conformational freedom of the ligand (higher #RotB) the chance of more pronounced geometry fluctuations rises a fact that should be reflected upon when evaluating RMSD values for larger and more flexible compounds.

Accordingly, it seems that Vina is more scalable in addressing more difficult docking problems (i.e., larger, more flexible compounds) than AD4.

For a set of larger, more flexible compounds from the Directory of Universal Decoys, the binding energy predictions were not correlated, and only Vina was able to rank compounds significantly better than random.

More flexible compounds 10 12 display affinities for Kef similar to those of the more rigid compounds (e.g., compounds 6 and 12) in both the fluorescence and DSF assays.

To avoid the exponential order, we limited the number of substructures to 2. Structures of peptides are more flexible than small compounds because peptides have many rotatable bonds.

Di-2-ethyl phthalate, with the metabolite MEHP, is on the other hand mainly used as plasticizer to make plastic compounds more flexible.

These results show that FOG1 is relatively more flexible than the other TCM compounds.

The compound is more flexible and durable than conventional coatings, which have particles as much as 100 times as large, Dr. Reisner said.

The pyridyl derivatives 24– 27 only exhibit poor to modest activity Table 2. Compounds with a more flexible tethering were also synthesized and evaluated for their activity.