Sentence examples for modeling docking and from inspiring English sources

The pharmacophore modeling, docking and scaffold hopping techniques have been applied to discover the novel PTP1B inhibitors.

We have carried out computational studies on interactions of diazabicyclic amide analogs with α4β2 nAChR using homology modeling, docking and pharmacophore elucidation techniques.

To further elucidate their molecular mechanisms, in the present study, we have identified four potential binding sites for novel allosteric modulators by performing molecular modeling, docking, and in silico mutations.

In the light of these results, molecular modeling (docking and molecular dynamics) techniques were applied to study further the structural features that may confer the different behaviors of these two compounds with respect to P-gp mediated efflux.

MGSC designed the study and carried out comparative modeling, docking and molecular dynamics.

In this paper, the techniques of modelling, docking and molecular dynamics were used to study eight single amino acid mutations of the enzyme PhnI to optimise its enzymatic degradation capability.

Bethany Nancolas performed the laboratory experiments, produced the Figures and, supervised by Richard Sessions, performed molecular modelling, docking and MD simulations.

The computational parameters, such as homology modeling, docking study, and ADME prediction, were made to exploit the results.

Guided by molecular modeling, docking experiments, and available X-ray crystal structure data on the serine protease Factor VIIa and thrombin, a series of indolizidinone derivatives was designed and synthesized having diverse functionality at the P1, P2, and P3 sites.

The combination of bioinformatic tools for genome analysis, comparative protein modeling, docking calculations and molecular dynamics provided a powerful strategy for the elucidation of molecular mechanisms and structural features of FeSII-nitrogenase interaction.

To quantify differences in immunogenicity and antigenicity of CPS from a Gram-positive bacterium (Group B S. agalactiae), Kadirvelraj et al. (2006) used a combination of computational tools, including molecular modeling, docking, MD simulations, and direct ΔG calculations.