Sentence examples for virtual screening docking from inspiring English sources

We identified a quinoxaline moiety as a new small-molecule inhibitor of the LRP5/6-sclerostin interaction through pharmacophore-based virtual screening, docking simulations, and in vitro assays.

An association of virtual screening, docking and a good rescoring procedure is a well known technique to discover and design new lead compounds in medicinal chemistry.

In order to assess the performance of different fingerprint approaches (PADIF, IFP, TIFP), conventional ChemPLP scoring and a combination of PADIF and ChemPLP in virtual screening, docking experiments were performed for 39 datasets of the DUD [18], comprising targets from different, highly relevant protein classes.

For example, the same techniques were born in the last years, like virtual screening, docking as far as evolution of dynamic simulations, steered molecular dynamics (SMD) [ 2], or metadynamic studies.

Ajay et al. [82] used in silico assays, including pharmacophore mapping and 3D database searching, followed by SADMET-based virtual screening, docking analysis, and toxicity studies, and discovered 8 nontoxic PTPRF inhibitors.

Based on active site structural differences between LSS and human spermidine synthase (HSS), we screened a large dataset of compounds against modeled protein using Glide virtual screen docking and selected two best inhibitors based on their docking scores (− 10.04 and − 13.11 respectively) with LSS and having least/no binding with the human enzyme.

Unlike conventional virtual screening, ensemble docking is able to address the degree of freedom during molecular docking process and hence increase the chances of better hit for potential inhibitor.

The database compounds with a fitness score more than 1.0 were further subjected to Glide high-throughput virtual screening and docking.

This pharmacophore was used to search for novel AChE inhibitors with altogether different chemical scaffold using high throughput virtual screening and docking studies.

We have been able to identify eight novel FIH1 inhibitors with IC50 values ranging from 30 to 80 μM by means of the virtual screening with docking simulations under consideration of the effects of ligand solvation in the scoring function.

We have been able to identify 9 novel PTP1B inhibitors by means of a computer-aided drug design protocol involving virtual screening with docking simulations under consideration of the effects of ligand solvation in the binding free energy function.