[Chimera-users] PubChem Online Compound Search and Download

[Nancy]

Thank you for the information.  When searching through the ZINC database,
is it possible to exclude molecules containing certain functional groups,
such as an amino group?

Nancy



On Fri, May 25, 2012 at 6:24 PM, Aldo Segura <aldosegura at gmail.com> wrote:

> Dear Nancy,
>
> I don't know how Pubchem works but I think that you should try to use
> ZINC database (zinc.docking.org) which has implemented a large number
> of filters (pH, toxic functional groups, etc) and the selected
> compounds can be downloaded as a compound library.
>
> Best regards,
>
> Aldo
> --
> =========================================
> Aldo Segura-Cabrera
> Laboratorio de Bioinformática
> Centro de Biotecnología Genómica
> Instituto Politécnico Nacional
> Blvd. Del Maestro esquina Elías Piña, 88710
> Reynosa, Tamaulipas, México.
> (899)9243627 ext. 87729
> e-mail: asegurac at ipn.mx; aldosegura at gmail.com
> =========================================
>
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