yq6gg |
Ashutosh Kumar | Kam zhang |
24 |
2.05 |
2.39 |
0.95 |
omega/rocs/glide-refine |
omega 2.5.1 rocs 3.2.0 glide 6.1 |
djcq4 |
Ashutosh Kumar | Kam zhang |
24 |
2.6 |
2.6 |
0.95 |
popss |
omega 2.5.1 rocs 3.2.0 rosetta suite 2015.25 |
stjv8 |
Gregory Warren | None |
24 |
1.99 |
2.64 |
1.99 |
pcet |
posit v3.2.0.2 |
e7e0p |
Gregory Warren | None |
24 |
2.41 |
2.73 |
1.8 |
fpri |
posit v3.2.0.2; szybki v1.9.0.3; smzap 1.2.1.4 |
tr4ys |
Gregory Warren | None |
24 |
2.15 |
2.76 |
2.14 |
pdef |
posit v3.2.0.2 |
jodhp |
Bentley Wingert | Carlos camacho |
24 |
1.96 |
2.78 |
2.24 |
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 |
b6t0o |
Polo Lam | Max totrov |
24 |
1.7 |
2.82 |
2.76 |
icm dock |
molsoft icm 3.8-5 |
4ery5 |
Dima Kozakov | Dima kozakov |
24 |
2.23 |
2.97 |
2.31 |
mc-refine |
in house monte-carlo/ligsift/rdkit |
sf5dj |
Alexandre Bonvin | Alexandre bonvin |
24 |
2.23 |
3.04 |
2.03 |
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 |
ts6jd |
Bentley Wingert | Carlos camacho |
24 |
2.53 |
3.14 |
2.25 |
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 |
e33k6 |
Bentley Wingert | Carlos camacho |
24 |
2.53 |
3.14 |
2.25 |
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 |
rg5ed |
Ashutosh Kumar | Kam zhang |
24 |
2.31 |
3.14 |
1.94 |
cdvs |
omega 2.5.1 rocs 3.2.0 ligprep 2.8 glide 6.1 |
rm4m2 |
Anonymous Anonymous | Anonymous |
24 |
2.84 |
3.7 |
2.33 |
sybyl simularity suite, glide |
sybyl x-1.3, glide in schrodinger 2017-2 release |
5addj |
Anonymous Anonymous | Anonymous |
24 |
3.21 |
3.78 |
2.87 |
gold/autodock vina/schrodinger/manual |
gold/autodock vina/schrodinger |
csz33 |
Oleg Stroganov | Molecular technologies, llc |
24 |
3.26 |
3.95 |
2.92 |
leadfinder template docking |
leadfinder/buildmodel |
rk8tj |
Xiaoqin Zou | Xiaoqin zou |
24 |
3.51 |
4.34 |
2.3 |
a template-based method, xdz_1 |
omega 2.5/shafts/amber11/itscore2 |
5pmnj |
Bogdan Iorga | Bogdan iorga |
24 |
3.82 |
4.34 |
2.65 |
d3r-gc3-pose-best-score-constraints |
cactvs chemoinformatics toolkit v3.433/schrodinger suite 2016-1/corina v3.60/ucsf chimera v1.10.2/gold v5.2 |
tjwks |
Bogdan Iorga | Bogdan iorga |
24 |
4.26 |
4.36 |
2.63 |
d3r-gc3-pose-best-rmsd |
cactvs chemoinformatics toolkit v3.433/schrodinger suite 2016-1/corina v3.60/ucsf chimera v1.10.2/gold v5.2 |
fcneq |
Vikash Kumar | Molecular simulations and design group |
24 |
4.81 |
4.86 |
2.26 |
structure-guided docking using glide |
open babel 2.3.2/ucsf chimera 1.11.2/maestro version 11.1.011 |
gior3 |
Bogdan Iorga | Bogdan iorga |
24 |
4.85 |
5.19 |
3.28 |
d3r-gc3-pose-best-score |
cactvs chemoinformatics toolkit v3.433/schrodinger suite 2016-1/corina v3.60/ucsf chimera v1.10.2/gold v5.2 |
fsi33 |
Anonymous Anonymous | Anonymous |
24 |
4.94 |
5.56 |
3.34 |
pl/mct-tess descriptors and libsvm based pose prediction method |
discovery studio 2017/omega 2.5/oedocking 3.0/entess/libsvm/matlab |
ftbwp |
Sergei Grudinin | Grudinin |
24 |
5.24 |
6.07 |
3.54 |
convex-pl |
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 |
45h2u |
Corentin/bryan/loic/dylan Bedart/dafniet/dreano/serillon | M2 isdd students - paris-diderot university |
24 |
7.71 |
7.86 |
2.23 |
m2isdd_protocol |
mgltools 1.5.6 / autodocktools 1.5.6 / 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)) |
358c4 |
Anonymous Anonymous | Anonymous |
24 |
9.46 |
8.76 |
3.08 |
gold/autodock vina |
gold/autodock vina/schrodinger |
8hvr2 |
Anonymous Anonymous | Anonymous |
24 |
10.21 |
9.46 |
2.85 |
gold/autodock vina/schrodinger |
gold/autodock vina/schrodinger |
3cio8 |
Zhe Jia | Emil alexov, feng ding |
24 |
10.59 |
9.58 |
3.33 |
medusa-dock |
medusa-dock 1.1 |
ttb25 |
Xiaoqin Zou | Xiaoqin zou |
24 |
10.63 |
9.89 |
2.82 |
a hierarchical docking method xdz_3 |
omega 2.5/shafts/mgltools/autodock vina 1.0 |
fmgze |
Xiaoqin Zou | Xiaoqin zou |
24 |
8.26 |
9.92 |
5.02 |
a hierarchical docking method xdz_2 |
omega 2.5/shafts/mgltools/autodock vina 1.0/itscore2 |
trfpf |
Zhe Jia | Emil alexov, feng ding |
24 |
11.16 |
10.08 |
3.42 |
medusa-dock |
medusa-dock 1.1 |
shqkb |
Minsup Kim | Cb2 / art e. cho |
24 |
11.28 |
10.27 |
3.29 |
survival of the fittest algorithm (as implemented in qm-polarized ligand docking of schrodinger, ref cho, a. e.; guallar, v.; berne, b.; friesner, r. a., j. comput. chem., 2005, 26, 915-931) |
qm-polarized ligand docking (glide 6.6, qsite 6.6 and maestro 10.1 - schrodinger suites) |
bgb8u |
Jocelyn Sunseri | David koes |
24 |
10.21 |
10.69 |
3.31 |
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, ensemble of receptors chosen via pocketome. |
fibez |
Anonymous Anonymous | Anonymous |
24 |
10.6 |
10.76 |
4.37 |
maestro/mgltools/autodock vina |
maestro/mgltools/autodock vina method 1 |
ugy74 |
Anonymous Anonymous | Anonymous |
24 |
11.02 |
10.8 |
3.63 |
openbabel/amber16/mgltools/autodock vina |
openbabel/amber16/mgltools/autodock vina method 1 |
p2har |
Anonymous Anonymous | Anonymous |
24 |
10.85 |
10.92 |
3.53 |
openbabel/amber16/mgltools/autodock vina method 1 |
openbabel/amber16/mgltools/autodock vina method 1 |
dpxzb |
Jocelyn Sunseri | David koes |
24 |
9.64 |
11.22 |
3.76 |
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, ensemble of receptors chosen via pocketome. |
ac4vz |
Jocelyn Sunseri | David koes |
24 |
11.11 |
11.55 |
2.97 |
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, ensemble of receptors chosen via pocketome. |
nnxyz |
Jocelyn Sunseri | David koes |
24 |
11.69 |
12.25 |
2.64 |
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, ensemble of receptors chosen via pocketome. |
zji7u |
Jonathan Bohmann | Medicinal and process chemistry |
24 |
12.64 |
12.42 |
3.01 |
rhodium hts / center of mass guided |
rhodium 380e9-x9/openbabel 2.3.90 / pymol 1.3 |
sy6su |
Gregory Warren | None |
24 |
12.76 |
12.54 |
3.7 |
fhrs |
fred v3.2.0.2 |
jgwcj |
Gregory Warren | None |
24 |
12.85 |
12.62 |
3.46 |
fdef |
fred v3.2.0.2 |
0xj63 |
Jocelyn Sunseri | David koes |
24 |
11.84 |
12.65 |
3.08 |
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, ensemble of receptors chosen via pocketome. |
ppw0m |
Gregory Warren | None |
24 |
12.76 |
13.11 |
3.55 |
ccfs |
fred v3.2.0.2; smzap 1.2.1.4 |
un24c |
Gregory Warren | None |
24 |
13.32 |
13.25 |
3.53 |
pcfs |
fred v3.2.0.2; smzap 1.2.1.4 |
hdnka |
Alejandro Varela rial | Computational biophysics |
24 |
14.59 |
14.02 |
2.44 |
deep learning pharmacophore based docking |
htmd1.7.43/openbabel2.4.1/rdkit2015.09.1/cryptoscout/mgltools-1.5.6/acemd3/ |