Sentence examples for by using molecular dock from inspiring English sources

Furthermore, compound 3-2 waselecteded as a representative molecule, and the probable binding mode of this compound and the surrounding residues in the active site of 3HNR was elucidated by using molecular dock.

The favorable interactions between some of the new compounds and the active site of different CA isoforms were delineated by using molecular docking which may be useful for designing compounds with high affinity and selectivity for some CAs with biomedical applications.

By using molecular docking, the binding energies and nearest amino acids were calculated.

The objective of the current study is to identify the reason for such biological activities of the molecules by using molecular docking studies.

In this paper, the binding modes of EBR28 with HIV-1 IN monomer core domain (IN1) and dimmer core domain (IN2) were investigated by using molecular docking and molecular dynamics (MD) simulation methods.

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.

Finally, the potential inhibitors were retrieved from selected compounds by using molecular docking program to predict the conformation and interaction energy between Chk2 and ligand.

Subsequently, in the third step, the receptor-ligand interactions are evaluated by computer simulations using molecular docking software, of which AutoDock [ 7], DOCK [ 8], and FlexE [ 9] are just a few examples.

At the end, to find similar analogs by virtual screening, a two-stage approach: pharmacophore-based screening using generated AutoGPA-based 3D-QSAR model followed by structure-based virtual screening using molecular docking was employed.

We illustrate this result by building a structural model of the heterodimer using molecular docking and the NMR data as restraints.

Significant dock scores compared with Allopurinol have been figured out using molecular docking.