Screening library

The screening library consists of ligands in one or more Molecule Tables. Each ligand in the library should have sensible structure and representation, and not too many rotatable bonds (see Ligand). However, it will typically not be feasible to check molecules in a library one by one in detail. You should check at least some of the molecules, to convince yourself of the general quality of the library. To do that, connect the Molecule Table to a 3D view from the Side Panel (see Viewing Molecule Table structures in 3D), and select a couple of entries to visualize the structure and representation of the molecules. Browse through the issues raised on import or generation of the library (right-click on table and Show | Issues). The list of issues will also be connected to the 3D view, so that the relevant molecule will be displayed, and the implicated atom(s) selected.

If only a subset of the molecules in the library are of poor quality, you can just delete those entries from the Molecule Table, to avoid spending time on screening them.

If there are molecules in the library that you expect to see binding with a high score, make sure to check their structure and representation explicitly (see Ligand).