Sentence examples for molecular docking analyses from inspiring English sources

Virtual screening, via drug-like ADMET filter, best pharmacophore model and molecular docking analyses, has been utilized to identify putative novel AChE inhibitors.

Molecular docking analyses further confirmed the critical role of both 3,4-dihydroxyphenyl and furanyl moieties as they bound to α-glucosidase active site in different mode.

The molecular docking analyses revealed that VPA inhibits GABAt and α-KGDH through allosteric while SSADH through competitive mode of binding.

The InterBioScreen's Natural Compound (NC) database was first filtered by applying drug-like ADMET properties and then with the pharmacophore-based virtual screening followed by molecular docking analyses.

Notably, the bivalent F ab′ 2 form of 15A7 is more effective than the Fab form in blocking HIV-1 infection, which is further supported by molecular docking analyses.

In the present work, molecular docking analyses on a library consisting of 30 peptides mimicking discontinuous epitopes from IGF-1R extracellular domain identified peptides 249 and 86, as the best MHC binder peptides to both MHC class I and II molecules.

Residues predicted by Scanprosite (http://prosite.expasy.org/scanprosite ) are marked in green and by molecular Ca2+ docking analyses with AutoDock vina (see also Additional file 8 : Figure S8) are marked in orange.

The results of molecular docking and pharmacophore analyses indicated A299, T303, and L306 of a subunit were essential to form non-covalent interactions contacts with the ligands.

The analyses of molecular docking simulations (100 docked structures) against the active site of LbTOPO have revealed that lupane was the best ligand, whose lowest score was −41.03.

Molecular docking and 3D-QSAR analyses were performed to understand how PDE5 and PDE6 interact with a series of (49) cyclic guanine derivatives.

The current study investigated the exact binding mode and the molecular interactions of PKI-179 with PI3Kγ and mTOR using molecular docking and (un binding simulation analyses.