Browsing Results

Compute distributions of molecular properties and enrichments relative to the library.

Browsing Results

Postby dkoes » Mon Feb 14, 2011 3:40 pm

The results of a query can be interactively browsed. Selecting a hit row will visualize the hit in the Jmol viewer. Hits can be sorted by molecular weight (Mass), rotatable bonds (RBnds), pharmacophore match (Match), or pharmacophore RMSD (RMSD). Clicking on the reaction title will bring up the reaction schema of a hit along with the relevant chemical synthesis literature. Multiple hits can be viewed by using the cntrl/command/shift keys.

Results can be displayed at the minimal RMSD alignment to the pharmacophore query (RMSD Fit) or, if a receptor is present, can be quickly energy minimized using the RMSD alignment as a starting point. The energy minimization is a fast and simple minimization that does not take into account solvent effects, but is good at quickly eliminating steric clashes.

The Analyze button will compute distributions and enrichments for the query results. Individual hits can be saved by right-clicking on them and the entire hit list can be saved using the Save button. We ask that users register with a valid email in order to enable this feature.
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