Sentence examples for by virtual screening of from inspiring English sources

In this study, hit identification was performed by virtual screening of commercial and in-house compound libraries.

By virtual screening of the NCI diversity small molecule database, we identified selective TDP2 inhibitors and experimentally verified their selective inhibitory activity.

In our efforts to develop novel HDAC inhibitors, we rationally designed various HDAC inhibitors based on the structures of two hit compounds identified by virtual screening of chemical database.

(ii) Ligands similar to DOP and to its oxidative derivatives (Figure 1) were identified by virtual screening of the 'ligand.info' database [31].

These compounds were identified by virtual screening of 90,000 low molecular mass compounds using computational docking programs with the solved crystal structure of EBNA1.

This difference from other vertebrate ERs could be exploited to find compounds that selectively inhibit lamprey ER by virtual screening of chemical libraries for binding to our 3D model of lamprey ER.

Thirty compounds were evaluated that had been previously selected by virtual screening for inhibitors of P. aeruginosa PAO1 polyphosphate kinase 1 (PandK1) andiversese compounds with combined PPK1 inhibitory and antivirulence activities were identified.

Predicting missing data in chemogenomic matrices can be operated on a column-by-column (virtual screening of ligand libraries [18]) or on a row-by-row basis (virtual profiling of a ligand against an array of targets [19]).

From 117 compounds selected by virtual screening, a total of 47 compounds were found to be FXR agonists, with 34 of them showing activity below a concentration of 20 μM.

In this study, starting from a lead compound discovered by virtual screening, a series of novel heterocyclic substituted benzenesulfonamides were designed and synthesized as new carbonic anhydrase IX (CA IX) inhibitors.

For TCM compounds filtered by virtual screening, the interactions of the docking poses in the docking simulation may be modified under dynamic conditions.