[Dock-fans] ZINC filters

John J. Irwin jji at cgl.ucsf.edu
Fri Aug 15 13:58:27 PDT 2008


Hi Carlos

I suggest filter from OpenEye.

John


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.
>
> Thanks,
>
>
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