Sentence examples for molecular docking predictions from inspiring English sources
In vitro anti-AD activities were performed via BACE1 inhibition assays, as well as enzyme kinetic and molecular docking predictions.
To investigate whether triterpene saponins exhibit a similar binding mode as camptothecin, an interfacial inhibitor interacting with the DNA (via stacking) and protein at the DNA cleavage site [23], molecular docking predictions of camptothecin and all investigated saponins were performed.
AutoDock is a popular open-source application for performing molecular docking, the prediction of ligand-receptor interactions.
A more complex computational problem is the prediction of intermolecular interactions, such as in molecular docking and protein protein interaction prediction.
Thereafter, molecular docking studies and ADMET prediction to assess pharmacokinetic profiles of test ligands (eugenol and its derivative) was performed.
Using an approach of the combined structure prediction, molecular docking, site-directed mutagenesis, and enzymatic activity assay, we have developed the first three-dimensional (3D) model of the substrate-binding domain (SBD) of mPGES-1 and its binding with substrates prostaglandin H2 (PGH2) and glutathione (GSH).
In our previous study [44], we conducted an in-depth analysis of the capabilities of structure-based molecular docking as a reliable prediction tool for detecting HLA-B*57 01 HLA-B*57 01ounds.
In this work, the model which integrates support vector machine (SVM) prediction and the molecular docking method is used to predict whether a compound can bind to albumin [ 24].
The binding predictions from molecular docking are subject to a margin of error due to the principle and method of the calculation.
We verified this hypothesis by performing protein-ligand binding site predictions and molecular docking studies for the BRP44 protein and FA.
Pharmacophore modeling, molecular docking and in silico ADME prediction have been performed for quinazoline based EGFR inhibitors.
