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@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@ipn.mx; aldosegura@gmail.com =========================================
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