Sentence examples for using a consensus docking from inspiring English sources

The study also reports serotype-specific virtual leads identified from a library of 9175 alkaloids, using a consensus docking and scoring approach.

Ultimately Fleksy results in a set of receptor-ligand complexes ranked using a consensus scoring function which combines both docking scores and force field energies.

While interface predictions have been used previously in docking, their success has been mostly limited to cases for which interface prediction is relatively easy, such as rigid enzymes [11] or enzyme-inhibitors [3] In the current work, by using a consensus prediction strategy in combination with improved docking protocols, much improvement has been made over earlier attempts.

Here we present CPORT, a consensus docking method specifically optimized for data-driven docking in HADDOCK.

The present study evaluated the activities in human CRC cells of BI-69A11, a competitive and potent inhibitor of Akt that was synthesised based on the reported crystal structure of AKT1 kinase and identified by using a virtual docking approach based on consensus scoring (Forino et al, 2005).

Using an adjusted consensus molecular docking approach, we identified several novel, potent, and selective non-peptide Kv1.1 1.2 3) inhibitors.

For each level of receptor, we compared results based upon the "sharing" docking model with results generated using a "competing" docking model.

We used consensus docking to identify low molecular weight compounds from a commercially available library.

The docking simulation performed by LigandFit protocol docks compounds into binding site using a shape-based docking.

Docking calculations were carried out using a Surflex-Dock GeomX module of Sybyl-X1.3.

The use of consensus docking results from different models that were generated based on diverse DFG-out template structures overcomes the issue of a preoptimized binding pocket.