Sentence examples for computational ligand docking from inspiring English sources

The assays were complemented by computational ligand docking for an analysis of the relevant ligand/receptor interactions.

Computational ligand docking and structure-based drug design allow researchers to predict the binding affinity between a compound and a target protein, and thus, they are often used to virtually screen compound libraries.

We note that target decoy analysis is used in computational ligand docking but has not been used in SAXS modeling to the best of our knowledge.

To ameliorate this chemists will need to use computational ligand docking approaches and/or synthetic production of large numbers of probes for subsequent screening of highly selective probes.

As such, computational virtual ligand docking studies were performed to evaluate the molecular interactions between Ssd and its structural analogues, Ssa and Ssc (Supplementary Figure S4a), with SERCA1A.

Computational modeling of ligand docking to MtBPL: The structure of MtBPL was modeled using SWISS-PROT software with Mycobacterium tuberculosis Biotin Protein Ligase as the template (Code: 2cghB) as the template (Ma Q .and Wilmanns M. unpublished).

The use of focused chemical libraries and virtual screening approaches that utilise computational chemistry and ligand docking techniques [ 11, 12] may allow the number of compounds actually screened to be reduced and the hit rates to be increased.

To expedite the identification of clinically useful Stat3 inhibitors, the leading Stat3 dimerization-disrupting small-molecules were subjected to computational (genetically optimized ligand docking, GOLD) analysis for deriving a 3D quantative structure activity relationship (QSAR) pharmacophore model to predict optimized Stat3 inhibitors.

A careful analysis of a protein protein interface in search of putative small-molecule binding pockets, together with extensive computational protein-ligand docking simulations (virtual screening), will help to improve the rational design of PPI inhibitors.

Subsequent in silico methods including ligand docking and computational modeling provide supplementary data on the probe receptor interaction as defined by LAPS.

Computational models of protein folding and ligand docking are large and complex.