Sentence examples for molecular docking we from inspiring English sources

By combining [2] 3D-QSAR, pharmacophore modeling, comparative modeling and molecular docking we could identify features responsible for receptor subtype specificity.

With the help of molecular docking, we had a preliminary understanding of the mechanism of the two new compounds (1 2)' NA inhibitory activity.

Using skeleton search and molecular docking, we find a continuous channel through the protein that connects these two openings and comprises in its central part the retinal binding pocket.

To test our hypothesis that the inhibitors bind in the substrate pocket, as suggested by the molecular docking, we tested the mode of inhibition of 11.

Interestingly, by NMR and molecular docking we observed transient or diffusive interactions between S100A9 dimer and Aβ monomer, but not their specific docking into each other's surface (Fig.  6a), which would also cause a significant perturbation in the H-N HSQC spectrum of Aβ (Fig.  5).

After the molecular docking simulation we will be able to store these data in the proposed DW and we will apply all the methodologies described in this work in order to help to find a set of new promising ligands to be in silico analyzed.

According to QSAR and molecular docking studies, we have designed some new compounds which showed good in silico predicted activity as per the developed QSAR models.

Using molecular docking method, we studied the binding of these drugs at an array of receptors present within the physiological system.

As a follow-up of our previous studies, and by using molecular docking method, we designed and synthesized a new series of 9-anilinoacridines containing phenyl-urea moieties as potential novel dual Src and MEK inhibitors.

From the molecular docking result we concluded that the conformation space generated by deformation of the flexible residue Phe31 is favorable for the binding of the spiro-ring, and inserting heteroatom into spiro ring might increase the binding affinity.

Based on a previous study and in silico molecular docking experiments, we have designed and synthesized a new series of ten 5-Alkoxy-N-3- 3-PhenoxyPhenyl -1,3,4-Oxadiazol-2 3H -one derivatives (RmPPOX).