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An ingenious map view lets you drag these virtual screens around in space, and even drag open windows between screens.
So-called in silico meaning "virtual"—screens were utilized to search extensive small-molecule chemical libraries for candidates predicted to bind to a region of a three-dimensional structure of a given macromolecule, such as the active site of an enzyme.
Hits from the virtual screens can be ordered.
Virtual screens of the DUD-E database were performed with topological fingerprints and USRCAT moments.
Based on the virtual screens, we purchased 306 compounds that were subjected to a kinetic assay.
Summary of the partial metrics at 2 % and 5%% of the ordered dataset for virtual screens performed using Surflex-dock.
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virtual screening.
structure-based virtual screening.
Fig. 1 Virtual screening performance.
Figure 7 Virtual screening scheme.
13321_2009_21_MOESM1_ESM.XLS Additional file 1: Virtual Screening Results.
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