Sentence examples for multiple protein conformations from inspiring English sources

However, for only a minority of the cases, the enrichment factors obtained by using multiple protein conformations were higher than those obtained by using only one protein conformation.

Therefore, it is likely that allowing peptide's full flexibility and/or employing an ensemble docking technique (using multiple protein conformations) may be necessary to reevaluate fringe compounds (compounds within 1 kcal/mol of our DS threshold).

As protein-protein interaction sites are known to be very flexible and binding pockets of small molecule modulators may not be (fully) accessible in all protein structures, PriaDock uses multiple protein conformations derived from crystal/NMR structures or molecular dynamics simulations to account for this flexibility.

Multiple protein conformations were extracted from these simulations, and the protein surface was computationally 'flooded' with small organic probes using FTMAP [ 44] to identify potential binding sites.

To explicitly account for protein flexibility in virtual screening, multiple protein conformations have been employed for improving docking accuracy, which has been reviewed.

The limitations of crystallographic analysis can be overcome by advanced NMR spectroscopy, which makes it possible to study multiple protein conformations simultaneously, over time scales ranging from picoseconds to milliseconds.

For the first time, the performance of this post-docking procedure has been evaluated on six different biological targets (namely estrogen receptor, thymidine kinase, factor Xa, adenosine deaminase, aldose reductase, and enoyl ACP reductase) by using i) both a single and a multiple protein conformation approach, and ii) two different software, namely AutoDock and LibDock.

One of the possible methods applied is the use of multiple discrete protein conformations, so called ensemble docking [3, 4].

The use of multiple discrete protein conformations, so-called ensemble docking, has been proven to be a valid concept to mimic target plasticity in docking experiments [2, 3].

To objectively prioritise the multiple resultant ligand-induced protein conformations, we docked the dataset of 50 biochemically active ligands (Table S1, Supplementary data) into each ligand-induced protein conformation using an unconstrained rigid docking protocol.

29 32 One approach is to interrogate multiple crystal structures of the same protein; however, relatively few cases exist for which multiple crystal structures representing different protein conformations are available.