DOCK 3.7 2015/04/15 abl1 Tutorial

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This tutoral use the 3.7.2 beta version of dock release on XXX.

This is for a Linux environment and the scripts assume that you are running on SGE queueing system.

set up directories and get databases

Create directory called "RotationProject"

create a python file called ""

# this gets the database from the autodude webpage

import sys, os
import urllib

system = 'abl1'
url = ''

print "url = " + url


webfile = urllib.urlopen(url)
page    =


for line in splitpage:
   if system in line: 
      file = line.replace('"',' ').split()[2]
      print url+file

     # exit()

This python script will download the dockable db2 databases from the autodude webpage.

python /mnt/nfs/home/rstein/RotationProject/ 

make a subdirectory called databases:

mkdir databases

go inside.

cd databases

make directories for ligands and decoys and move the corresponding files into those directories

mkdir decoys 
mv decoys*db2.gz decoys
mkdir ligands 
mv ligands*db2.gz ligands

download the ligand and decoy isomeric smiles file:

mv decoys_final.ism decoys.ism

note that the scripts expect the name to be decoys.ism, so we changed the name.

mv actives_final.ism ligands.ism



run enrichment calucaltions