The structure-activity relationships of these compounds were supported by molecular docking results.

A rationale of unusual transglycosylations was demonstrated with a molecular docking simulation.

A human P-glycoprotein homology model was used for molecular docking studies.

Most potent representatives were chosen for investigation of ulcerogenic and molecular docking properties.

The molecular docking study showed that NGOs interacted with polar residues of Hb.

Binding modes of compounds to P-gp were analyzed by molecular docking.

Modern medchem benefits substantially from rational improvements made on the basis of molecular docking.

Further, molecular docking score has been calculated using HEX software.

Structure-activity relationship was analyzed, and possible binding interaction modes were proposed by molecular docking studies.

We also performed molecular docking to better understand the possible interactions between quercetin and sPLA2.

These data were used to calculate an experimentally restrained molecular docking model for the complex.

Using molecular docking technology, we selected the three highest affinity scFvs for further functional validation.

Ligand binding using intrinsic tryptophan assay and molecular docking were used to further validate the target.

Subsequently, these 25 identified compounds were analyzed for their bioactivity through in silico molecular docking studies.

Herein we describe a virtual screen for CDA ligands based on chemical similarity and molecular docking.

ELISA and molecular docking were used to study the mechanism of the actions of the active compounds.