Sentence examples for docking solution of the from inspiring English sources

In contrast, the current work is a blind docking study: neither HADDOCK nor CPORT was aware of the correctness or incorrectness of any docking solution of the complexes during prediction, docking or scoring.

Docking solutions of compounds (4b), (4c), (5b) and (6c) revealed that (4b) was the only compound that got stabilized into the catalytic pocket of enzyme by π-cation interaction with the catalytic Fe+ and formation of one hydrogen bond with Ile 676 amino acid.

We evaluate docking solutions of our method, ZRANK and ClusPro on CAPRI targets.

Finally, we examine docking solutions of our method on Benchmark v4.0 and CAPRI targets.

Another putative site of hPS binding – site L1 – was observed only for a small (13 from 160) group of docking solutions from the TOP10 set.

According to the experimental data, the P-gp drug binding pocket comprises mostly hydrophobic and aromatic residues [ 23]. Figure 3 shows the docking solution for the binding of Saquinavir to the P-gp active site (one of best scores of the set in simulation 5), as an example of the characteristic interactions found for binders.

Anyhow, to check the dynamic behavior of such complexes, MD simulation (randM1) was performed starting from the best docking solution of group M1 obtained for the X-ray structure of CT A3 (Figure 2).

A predicted docking solution of 36 (Fig. 2b) suggested that this compound had a similar binding pose as 1a, with the para-isopropyl group projecting towards the H1 pocket likely to be the main reason for its improved activity.

Manual docking and the mapping of Med 8, 18, and 20 onto 2-D EM projections previously supported a single docking solution for the Head module in the EM density (Tsai et al., 2014).

The superposition of the best docking solutions for the harpalycin 2 (HP-2), aristolochic acid and p-bromophenacyl bromide ligands can be observed in Figure 5.

Despite different orientations of the hypothetical hydrocarbon chains of PS, most of the docking solutions from the clusters M1 and M2 demonstrate similar patterns of hydrogen bonding with the toxin (Figure 6AB).