Commit 3dcb6126 authored by Jacob Durrant's avatar Jacob Durrant

Added md files.

parent ed000ba2
NNScore 2.02
* Now works with Python3.
* Added `` and `` files.
# NNScore1 and NNScore 2 #
## Home ##
As high-throughput biochemical screens are both expensive and labor intensive,
researchers in academia and industry are turning increasingly to
virtual-screening methodologies. Virtual screening relies on scoring functions
to quickly assess ligand potency. Unfortunately, these scoring functions
generally have many false positives and negatives; indeed, a properly trained
human being can often assess ligand potency by visual inspection with greater
Given the success of the human mind at receptor-ligand complex
characterization, we here present two scoring functions based on neural
networks, computational models that simulate the microscopic organization of
the brain. Computer-aided drug design depends on fast and accurate scoring
functions to aid in the identification of small-molecule ligands. The scoring
functions presented here, either on their own or used in conjunction with
other more traditional functions, may prove useful in drug-discovery projects.
Additional information about NNScore 1.0 can be found [in the original
NNScore 2.0 is described in [a separate
Note that NNScore 2.0 is not necessarily superior to NNScore 1.0. The best
scoring function to use is highly system dependent. Including positive
controls (known inhibitors) in virtual screens is a useful way to identify
which scoring function is best suited to your needs.
If you use NNScore in your research, please cite the appropriate reference:
NNScore: A Neural-Network-Based Scoring Function for the Characterization of
Protein-Ligand Complexes. Jacob D. Durrant, J. Andrew McCammon. Journal of
Chemical Information and Modeling, 2010, 50 (10), pp 1865-1871.
## Usage for Version 1.0 ##
NNScore 1.0 has been implemented as a python script. The program accepts the
following parameters:
-receptor <pdbqt filename>
-ligand <pdbqt filename>
-network <network filename>
-networks_dir <directory>
Note: It is best to use multiple neural networks to judge ligand binding by
consensus. Commandline parameters can be used to add neural-network files to
the list of those that will be used. To add a single neural network to the
list, use the -network parameter to specify a single network file. To add
multiple networks to the list, create a directory containing only network
files and specify the path to that directory using the -networks_dir
Note: Only pdbqt files of the receptor and ligand are accepted. Scripts to
convert from pdb to pdbqt are included in the AutoDockTools package.
python -receptor neuraminidase.pdbqt
-ligand oseltamivir.pdbqt
-network ./networks/top_3_networks/
python -receptor integrase.pdbqt
-ligand raltegravir.pdbqt
-networks_dir ./networks/top_3_networks/
python -receptor protease.pdbqt
-ligand tipranavir.pdbqt
-networks_dir ./networks/top_24_networks/
-network ./networks/top_3_networks/
## Usage for Version 2.0 ##
NNScore 2.0 has also been implemented as a python script. As demonstrated in
our paper {TITLE HERE}, NNScore 2.0 is not necessarily superior to NNScore
1.0. The best scoring function to use is highly system dependent. Including
positive controls (known inhibitors) in virtual screens is a useful way to
identify which scoring function is best suited to your needs.
Python: NNScore 2.0 has been tested using Python versions 2.6.5, 2.6.1, and
2.5.2 on Ubuntu 10.04.1 LTS, Mac OS X 10.6.8, and Windows XP Professional,
respectively. A copy of the Python interpreter can be downloaded from
AutoDock Vina 1.1.2: NNScore 2.0 uses AutoDock Vina 1.1.2 to obtain some
information about the receptor-ligand complex. Note that previous versions of
AutoDock Vina are not suitble. AutoDock Vina 1.1.2 can be downloaded from
MGLTools: As receptor and ligand inputs, NNScore 2.0 accepts models in the
PDBQT format. Files in the more common PDB format can be converted to the
PDBQT format using scripts included in MGLTools ( and MGLTools can be obtained from
`-receptor`: File name of the receptor PDBQT file.
`-ligand`: File name of the ligand PDBQT file. AutoDock Vina output files,
typically containing multiple poses, are also permitted.
`-vina_executable`: The location of the AutoDock Vina 1.1.2 executable. If you
don't wish to specify the location of this file every time you use NNScore
2.0, simply edit the `vina_executable` variable defined near the beginning of
the script.
NNScore 2.0 evaluates each of the ligand poses contained in the file specified
by the -ligand tag using 20 distinct neural-network scoring functions. The
program then seeks to identify which of the poses has the highest predicted
affinity using several metrics:
1) Each of the 20 networks are considered separately. The poses are ranked in
20 different ways by the scores assigned by each network.
2) The poses are ranked by the best score given by any of the 20 networks.
3) The poses are ranked by the average of the scores given by the 20 networks.
This is the recommended metric.
python -receptor myreceptor.pdbqt -ligand myligand.pdbqt -vina_executable /PATH/TO/VINA/1.1.2/vina
## Download ##
All versions of NNScore are released under the GNU General Public License.
Your use of NNScore implies acceptance of the terms stipulated in that
Download any version of NNScore from
## Contact ##
If you have any questions, comments, or suggestions, please don't hesitate to
contact me, Jacob Durrant, at jdurrant [at] ucsd [dot] edu. I'd be happy to
help. :)
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