[Dock-fans] Need some help with my dataset

José Ribamar dos Santos Ferreira Júnior zeribajr at usp.br
Thu Aug 10 13:17:57 PDT 2017


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.


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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