I see this message in my screening output file Loading ligand 446 Skipping 446 , estimated MW 525. > 500 - what does it mean?

[Andrew Orry]

Q. I see this message in my virtual ligand screening output file: 

Loading ligand 446 Skipping 446 , estimated MW 525. > 500 -\

What does it mean?

A.

Ligand number 446 was filtered out during the screen because its molecular weight (MW) exceeded the cutoff value of 500. ICM automatically applies filters to exclude ligands that are too large, too small, or based on other properties such as LogP.

You can adjust these filters in Docking > Preferences > Database Scan, or directly within the docking project .dtb file.

Alternatively, you can bypass all filters by using _dockScan with option  '-a' .