fojgi |
Oleg Stroganov | Molecular technologies, llc |
24 |
1.3 |
2.13 |
2.13 |
leadfinder template docking |
leadfinder/buildmodel |
dgsd5 |
Polo Lam | Max totrov |
24 |
1.01 |
2.24 |
2.82 |
icm dock |
molsoft icm 3.8-5 |
g748e |
Alexandre Bonvin | Alexandre bonvin |
24 |
1.93 |
2.67 |
1.63 |
haddock2.2 protein-ligand protocol |
haddock webserver 2.2 openeye omega 2017.6.1 openeye shape 2017.6.1 openeye rocs 3.2.2.2 chemminer 2.26 fmcsr 1.16 |
htav7 |
Bentley Wingert | Carlos camacho |
24 |
1.92 |
2.83 |
2.38 |
dock_close |
smina feb 28 2016, based on autodock vina 1.1.2 openbabel 2.3.2 pymol 1.8.4.2 omega2 2.5.1.4 python 2.7.11 matplotlib 1.5.1 scipy 0.17.0 click 6.6 |
pj0v7 |
Dima Kozakov | Dima kozakov |
24 |
1.76 |
2.84 |
2.59 |
mc+md |
in-house monte-carlo, in-house minimization, rdkit, vina. |
yetdj |
Ashutosh Kumar | Kam zhang |
24 |
2.7 |
3.12 |
1.89 |
popss |
omega 2.5.1 rocs 3.2.0 rosetta suite 2015.25 |
8byha |
Bogdan Iorga | Bogdan iorga |
24 |
3.13 |
3.95 |
2.53 |
d3r-gc3-pose-best-rmsd-1b |
cactvs chemoinformatics toolkit v3.433/schrodinger suite 2016-1/corina v3.60/ucsf chimera v1.10.2/gold v5.2 |
tjtp6 |
Manon Reau | Matthieu montes |
24 |
3.83 |
4.3 |
2.36 |
rdock_hyde |
rdock 2013.1 / seesar 2016-12-08 / open babel 2.3.2 |
rr5gx |
Feng Ding | Feng ding |
24 |
3.37 |
4.82 |
4.09 |
medusa-dock |
medusa-dock 1.1 |
qkoum |
Feng Ding | Feng ding |
24 |
4.58 |
5.05 |
3.39 |
medusa-dock |
medusa-dock 1.1 |
i05zs |
Feng Ding | Feng ding |
24 |
4.8 |
5.9 |
3.81 |
medusa-dock |
medusa-dock 1.1 |
ciam7 |
Manon Reau | Matthieu montes |
24 |
7.41 |
6.6 |
3.21 |
rdock_hyde_2 |
rdock 2013.1 / seesar 2016-12-08 / open babel 2.3.2 |
x3c8c |
Vikash Kumar | Molecular simulations and design group |
24 |
6.56 |
7.09 |
2.64 |
structure-guided docking using glide |
open babel 2.3.2/ucsf chimera 1.11.2/maestro version 11.1.011 |
a7mwg |
Maria Kadukova | Grudinin |
24 |
8.45 |
7.74 |
3.04 |
convex-pl-mcmc-rrt-lowerclashes |
openbabel 2.3.2, rdkit 2017.03.3 for 3d coordinates generation; autodock vina and convex-pl for pose prediction, knodle for parametrization of small molecules |
koq0o |
Anonymous Anonymous | Anonymous |
24 |
7.96 |
7.88 |
2.5 |
pl/mct-tess descriptors and libsvm based pose prediction method |
discovery studio 2017/omega 2.5/oedocking 3.0/entess/libsvm/matlab |
qrqxk |
Maria Kadukova | Grudinin |
24 |
9.02 |
8.36 |
3.46 |
convex-pl-rrt |
openbabel 2.3.2, rdkit 2017.03.3 for 3d coordinates generation; autodock vina and convex-pl for pose prediction, knodle for parametrization of small molecules |
khkgk |
Corentin/bryan/loic/dylan Bedart/dafniet/dreano/serillon | M2 isdd students - paris-diderot university |
24 |
8.22 |
8.37 |
2.19 |
m2isdd_protocol |
mgltools 1.5.6 / autodocktools 1.5.6 / autodock vina 1.1.2/ open babel 2.3.2 / open-source pymol 1.7.x / knime 3.4.0 + vsprep (gally, j. m., bourg, s., do, q.-t., aci-seche, s., bonnet, p., mol. inf., 36, 1700023 (2017)) |
8wv4r |
Bogdan Iorga | Bogdan iorga |
24 |
8.31 |
8.49 |
4.67 |
d3r-gc3-pose-best-score-1b |
cactvs chemoinformatics toolkit v3.433/schrodinger suite 2016-1/corina v3.60/ucsf chimera v1.10.2/gold v5.2 |
rofmu |
Feng Ding | Feng ding |
24 |
8.44 |
8.76 |
3.79 |
medusa-dock |
medusa-dock 1.1 |
x8o34 |
Maria Kadukova | Grudinin |
24 |
8.69 |
8.92 |
2.4 |
convex-pl-mcmc-rrt |
openbabel 2.3.2, rdkit 2017.03.3 for 3d coordinates generation; autodock vina and convex-pl for pose prediction, knodle for parametrization of small molecules |
2ggkk |
Feng Ding | Feng ding |
24 |
8.78 |
8.96 |
4.1 |
medusa-dock |
medusa-dock 1.1 |
r5tfm |
Manon Rͩau | Matthieu montes |
24 |
7.64 |
9.36 |
7.46 |
rdock_vina_smina_hyde |
vina 1.1.2 (may11, 2011) / rdock 2013.1 / smina apr 2 2016. based on autodock vina 1.1.2. / seesar 2016-12-08 / open babel 2.3.2 |
nfvuj |
Jocelyn Sunseri | David koes |
24 |
8.53 |
9.7 |
4.77 |
autodock vina docking with cnn scoring model rescoring |
docking performed with smina static binary available at https//sourceforge.net/projects/smina/files/ with default scoring function, then rescoring performed using gnina commit b3fa6ae13fc6b42924f49b2d751d68f1bc14bc08 available from https//github.com/gnina/gnina and the default cnn scoring model, conformer generation performed with rdkit via https//github.com/dkoes/rdkit-scripts/rdconf.py. |
nwjvo |
Feng Ding | Feng ding |
24 |
10.04 |
9.84 |
3.61 |
medusa-dock |
medusa-dock 1.1 |
oijuh |
Jocelyn Sunseri | David koes |
24 |
7.33 |
10.05 |
8.51 |
autodock vina docking with cnn scoring model rescoring |
docking performed with smina static binary available at https//sourceforge.net/projects/smina/files/ with default scoring function, then rescoring performed using gnina commit b3fa6ae13fc6b42924f49b2d751d68f1bc14bc08 available from https//github.com/gnina/gnina and the default cnn scoring model, conformer generation performed with rdkit via https//github.com/dkoes/rdkit-scripts/rdconf.py. |
g0of4 |
Jocelyn Sunseri | David koes |
24 |
8.65 |
10.32 |
6.91 |
cnn docking with scoring model ranking |
docking performed with gnina commit b3fa6ae13fc6b42924f49b2d751d68f1bc14bc08 available from https//github.com/gnina/gnina , conformer generation performed with rdkit via https//github.com/dkoes/rdkit-scripts/rdconf.py. |
fznsu |
Xiaoqin Zou | Xiaoqin zou |
24 |
11.15 |
10.81 |
2.64 |
vina |
autodock vina 1.0 |
8siib |
Bing Xie | David d.l. minh |
24 |
11.34 |
10.84 |
2.75 |
algdock |
openeye quacpac, modeller-9.18, ucsf dock6, ambertools 14, namd 2.9 |
x6ycn |
Jocelyn Sunseri | David koes |
24 |
10.87 |
11.04 |
4.08 |
autodock vina baseline |
docking performed with smina static binary available at https//sourceforge.net/projects/smina/files/ with default scoring function, conformer generation performed with rdkit via https//github.com/dkoes/rdkit-scripts/rdconf.py. |
kazpn |
Manon Rͩau | Matthieu montes |
24 |
9.43 |
11.05 |
7.55 |
vina_hyde |
vina 1.1.2 (may11, 2011) / seesar 2016-12-08 / open babel 2.3.2 |
xe6c0 |
Jocelyn Sunseri | David koes |
24 |
10.03 |
11.09 |
3.93 |
cnn docking with scoring model ranking |
docking performed with gnina commit b3fa6ae13fc6b42924f49b2d751d68f1bc14bc08 available from https//github.com/gnina/gnina , conformer generation performed with rdkit via https//github.com/dkoes/rdkit-scripts/rdconf.py. |
gmedh |
Bing Xie | David d.l. minh |
24 |
11.38 |
11.09 |
2.31 |
algdock |
openeye quacpac, modeller-9.18, ucsf dock6, ambertools 14, namd 2.9 |
0fsik |
Louis-philippe Morency | Rafael j. najmanovich |
24 |
10.83 |
11.14 |
3.97 |
flexaid |
openbabel v2.4 / flexaid / nrgsuite |
ra8iu |
Xiaoqin Zou | Xiaoqin zou |
24 |
10.62 |
11.19 |
4.6 |
a hierarchical docking method xdz_2 |
autodock vina 1.0/itscore2 |
bjws5 |
Bing Xie | David d.l. minh |
24 |
11.35 |
11.31 |
2.95 |
algdock |
openeye quacpac, modeller-9.18, ucsf dock6, ambertools 14, namd 2.9 |
vtywu |
Jocelyn Sunseri | David koes |
24 |
11.65 |
11.56 |
3.44 |
cnn docking with affinity model ranking |
docking performed with gnina commit b3fa6ae13fc6b42924f49b2d751d68f1bc14bc08 available from https//github.com/gnina/gnina, conformer generation performed with rdkit via https//github.com/dkoes/rdkit-scripts/rdconf.py. |
raf3v |
Xiaoqin Zou | Xiaoqin zou |
24 |
9.37 |
11.94 |
5.83 |
a hierarchical docking method xdz_2 |
autodock vina 1.0/itscore2 |
phfin |
Louis-philippe Morency | Rafael j. najmanovich |
24 |
10.96 |
11.95 |
4.4 |
flexaid___s |
openbabel v2.4 / flexaid___s / nrgsuite |
ok5ko |
Anonymous Anonymous | Anonymous |
24 |
11.73 |
12.12 |
4.22 |
rhodium hts celpp 33678 method |
rhodium 380e9-x9/openbabel 2.3.90 / pymol 1.3 |
2bnbf |
Jonathan Bohmann | Medicinal and process chemistry |
24 |
12.33 |
12.4 |
4.2 |
rhodium hts guided |
rhodium 380e9-x9/openbabel 2.3.90 / pymol 1.3 |
dbtcn |
Xiaoqin Zou | Xiaoqin zou |
24 |
11.34 |
12.51 |
4.93 |
vina_wat |
autodock vina 1.0 |
7a76i |
Jocelyn Sunseri | David koes |
24 |
16.2 |
12.57 |
8.48 |
autodock vina baseline |
docking performed with smina static binary available at https//sourceforge.net/projects/smina/files/ with default scoring function, conformer generation performed with rdkit via https//github.com/dkoes/rdkit-scripts/rdconf.py. |
gi8u2 |
Anonymous Anonymous | Anonymous |
24 |
12.6 |
12.65 |
2.36 |
rhodium hts celpp 33678_2 method |
rhodium 380e9-x9/openbabel 2.3.90 / pymol 1.3 |
6wn6v |
Jocelyn Sunseri | David koes |
24 |
12.41 |
12.88 |
3.51 |
autodock vina docking with cnn affinity model rescoring |
docking performed with smina static binary available at https//sourceforge.net/projects/smina/files/ with default scoring function, then rescoring performed using gnina commit b3fa6ae13fc6b42924f49b2d751d68f1bc14bc08 available from https//github.com/gnina/gnina and the default cnn affinity model, conformer generation performed with rdkit via https//github.com/dkoes/rdkit-scripts/rdconf.py. |
7rokc |
Jocelyn Sunseri | David koes |
24 |
17.66 |
15.71 |
6.21 |
cnn docking with affinity model ranking |
docking performed with gnina commit b3fa6ae13fc6b42924f49b2d751d68f1bc14bc08 available from https//github.com/gnina/gnina, conformer generation performed with rdkit via https//github.com/dkoes/rdkit-scripts/rdconf.py. |
3prcf |
Manon Rͩau | Matthieu montes |
24 |
18.6 |
16.04 |
7 |
smina_hyde |
smina apr 2 2016. based on autodock vina 1.1.2. / seesar 2016-12-08 / open babel 2.3.2 |
4pgvi |
Jocelyn Sunseri | David koes |
24 |
19.33 |
16.23 |
5.94 |
autodock vina docking with cnn affinity model rescoring |
docking performed with smina static binary available at https//sourceforge.net/projects/smina/files/ with default scoring function, then rescoring performed using gnina commit b3fa6ae13fc6b42924f49b2d751d68f1bc14bc08 available from https//github.com/gnina/gnina and the default cnn affinity model, conformer generation performed with rdkit via https//github.com/dkoes/rdkit-scripts/rdconf.py. |