Sentence examples for application of docking from inspiring English sources

Another potential application of docking is optimization stages of the drug-discovery cycle.

To this purpose, a small series of compounds were synthesised and a tandem application of docking and Molecular Dynamic (MD) was employed to get insight into their mode of binding.

As is the case for the design of novel pharmaceutical agents, the successful application of docking methods to problems in chemical toxicity depends on the identification and availability of the crystal structures of the macromolecular targets or similar proteins.

The discovery of an optimal docking solution, consistent with the observed SAR, required inclusion of this conserved water molecule and application of a docking protocol incorporating the flexibility of polar protein side chains.

Since there are too many 3D structures for BACE1 in the protein database, the selection of suitable crystal structures is a key prerequisite for the successful application of molecular docking.

Joint application of molecular docking, MFTA and CoMFA QSAR modelling, and pharmacophore analysis affords a consistent picture of structural requirements for molecular design of novel promising bivalent modulators with high activity, including overall twisted-staple shape of a molecule, hydrophobic central core, and polar hydrogen bond acceptor groups in peripheral parts of a molecule.

This result demonstrates that successive application of SOL docking and DISCORE postdocking optimization programs can noticeably improve reliability of new inhibitor predictions.

Summary: The application of protein protein docking in large-scale interactome analysis is a major challenge in structural bioinformatics and requires huge computing resources.

We therefore set out to explore alternative CHK2 binding modes for the benzimidazole class by application of unconstrained rigid docking, flexible side chain docking and protein ligand crystallography.

R osettaL igand is an application for docking a small molecule in the binding pocket of a protein that considers both ligand and protein flexibility (60).

In this review we highlight recent advancements in applications of ligand docking tools and molecular dynamics simulations to ligand identification and optimization.