[Dock-fans] ZINC filters
John J. Irwin
jji at cgl.ucsf.edu
Fri Aug 15 13:58:27 PDT 2008
I suggest filter from OpenEye.
Carlos P Sosa wrote:
> 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.
> Dock-fans mailing list
> Dock-fans at docking.org
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