Sentence examples similar to computational method for molecular docking from inspiring English sources

This method is called the hierarchical method for molecular docking and can be completed in a relatively short period of time.

As such, a variety of computational methods like molecular docking have been developed to predict the structures of protein peptide complexes [3, 10 13].

ASTEX – Astex Diverse set [50] is a collection of 85 proteins that was introduced as a benchmarking dataset for molecular docking methods.

Others have independently evaluated tools for molecular docking [15], and, generally, every new competing method will have to prove its performance in some way.

Fig. 5 Case study for molecular docking by Vina.

GOLD 5.0 was used for molecular docking since it was an excellent docking program.

A few studies have also been presented where molecular docking, i.e. a computational method for predicting binding between a ligand and a protein, has been used in redocking experiments [25], [26] and in affinity prediction protocols [27].

Protein protein docking, a computational method for predicting the structure of a protein complex from known component structures, is a powerful approach that facilitates the discovery of otherwise unattainable protein complex structures.

For computational approaches like molecular docking fragments pose also new challenges.

Then, the method of molecular docking is employed to screen the compound library for potential leads that can dock onto the target protein, whereas post-docking analysis serves to enrich the hit rate.

However, recent development of computational methods for protein protein and protein-ligand docking is expected to facilitate the rational discovery of small compounds that can modify PPI.