[Dock-fans] Need some help with my dataset

Brian Fochtman brianfochtman at gmail.com
Fri Aug 11 16:28:17 PDT 2017


Hi Jose,
   DOCK doesn't offer a way to do this. In your case I would write a script
to pull this data out of the mol2 file. The internal energy should be
available, as the grid score if you used grid score. If you also used
footprints you can get hydrogen bonds and strength of interaction with
individual protein residues in the mol2 header. Hope this helps.
 -Brian

On Thu, Aug 10, 2017 at 4:17 PM, José Ribamar dos Santos Ferreira Júnior <
zeribajr at usp.br> wrote:

> Hi,
>
> I have a colleague with whom I work, she did some docking simulations with
> several molecules and showed me the results in Chimera (
> https://www.cgl.ucsf.edu/chimera/). She later asked me to transport to an
> excel plan the data from about 400.000 molecules docked. I´m doing this by
> hand and sent an email to Chimera developers that told me there is no way
> to transport this information directly to an excel file. Could someone,
> please, help me with this problem? Does DOCK has a way to put molecules
> information directly into a worksheet. The information I need is molecule
> name; Grid Score;  Int_energy; number of hydrogen bonds, and residues
> interacting with the receptor. Thank you in advance.
>
> Ribas
>
>
> --
> José Ribamar dos Santos Ferreira Júnior
> Universidade de São Paulo
> Escola de Artes, Ciências e Humanidades
> Laboratório de Biotecnologia
> Av. Arlindo Béttio, 1000 - Ermelino Matarazzo
> Bloco A3, piso térreo, Ala 2
> São Paulo - SP
> CEP 03828-000
> Fone: 11-3091-8873
>
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>
>
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