Sentence examples for molecular docking procedures from inspiring English sources

The focus of this study is to apply coarse-grain molecular docking procedures coupled with fine-grain all-atom force field optimization strategies to shed light on the binding mechanisms of currently available estrogen receptor-active compounds.

Discovery of such interaction patterns would not only provide a comprehensive overview of protein-ligand interactions, but it would also facilitate design of binding site prediction methods and high-throughput molecular docking procedures.

These interaction patterns not only provide a comprehensive overview of protein-ligand interactions, but they also may have profound implications for development of molecular docking procedures and in building of binding site prediction methods.

In this paper, we describe the development of 3D-QSAR models with CoMFA and CoMSIA methods and molecular docking procedures to explain the inhibition of anthocyanin derivatives on CYP3A4.

As a result, some hit compounds were introduced as final candidates by employing virtual screening and molecular docking procedure simultaneously.

During the molecular docking procedure, the program selects only best fit active site pocket of the protein with respect to the ligands in order to dock them.

We tend to attribute this non-linear dependence to an interplay between hydrophobicity and steric hindrance, the two key characteristics of TIMs-HSA complexes calculated in the molecular docking procedure.

Block-scheme of the molecular modeling approach along with some principal results is depicted in Figure 2. First, the molecular docking procedure was implemented to recognize the protein binding sites for hPS.

In the molecular docking procedure, a cysteine amino acid (residue number 442) presents at the binding pocket, which is a strong nucleophile and participates easily in covalent interactions with other compounds.

Different binding models of the substrate enantiomers to the active site of CRL were investigated by applying a computational protocol based on molecular docking, conformational analysis, and energy minimization procedures.

These results underpin the importance of adjustment of the scoring and ranking procedures in a molecular docking calculation for successful virtual screening calculations.