DOCK 3.7 2014/09/25 FXa Tutorial
Jump to navigation
Jump to search
Written by Trent E Balius and Crystal Nguyen on 2014/09/25
This part of the tutorial uses the release version of DOCK3.7-beta.1.0.1.
see the following for requirements: [Install_DOCK_3.7]
You must use a version of python (v2.7) that has the follow:
- numpy
- scipy
- matplotlib
- mysql-python
- biopython
If you are using a virtual enviorment for python do something like this:
source /home/tbalius/zzz.virtualenv/virtualenv-1.9.1/myVE/bin/activate.csh
to leave use the deactivate command:
deactivate
making ligand databases.
get smiles:
for factor Xa it is part of the DUDE database:
wget http://dude.docking.org/targets/fa10/actives_final.ism wget http://dude.docking.org/targets/fa10/decoys_final.ism
we can download the isomorphic smiles from the dude webpage.