[Dock-fans] ZINC filters

Carlos P Sosa cpsosa at msi.umn.edu
Fri Aug 15 12:46:24 PDT 2008


DOCK fans,

Are you aware of any utilities (standalone) that I could use to filter
ligands from the ZINC database?  A utility that would allow me to take a
collection of ligands as input (mol2 format) and give me a reduced set
using perhaps Lipinski rules and/or Veber filter?

We can do this from ZINC but I am just wondering about  collections of
standalone utilities before we write our own Perl utilities.

Thanks,




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