fsfua |
Jonathan Bohmann | Medicinal and process chemistry |
43 |
0.21 |
0.1 |
0.3 |
0.14 |
rhodium hts |
rhodium 380e9-x9/ openbabel 2.3.90 / pymol 1.3 |
structure-based scoring |
uv5tc |
Xiaoqin Zou | Xiaoqin zou |
43 |
0.4 |
0.1 |
0.55 |
0.13 |
itscore2 |
itscore2 |
structure-based scoring |
jjbof |
Zixuan Cang | Guo-wei wei |
43 |
0.08 |
0.1 |
0.12 |
0.15 |
tml&tdl-bp/ri-score/gold/autodock-vina |
schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn |
structure-based scoring |
y0048 |
Polo Lam | Max totrov |
43 |
0.43 |
0.09 |
0.61 |
0.11 |
icm/apf 3d qsar |
molsoft icm 3.8-6 |
structure-based scoring |
hnjio |
Bentley Wingert | Carlos camacho |
43 |
0.22 |
0.11 |
0.32 |
0.16 |
min-cross |
smina feb 28 2016, based on autodock vina 1.1.2 openbabel 2.3.2 pymol 1.8.4.2 python 2.7.11 matplotlib 1.5.1 scipy 0.17.0 click 6.6 |
structure-based scoring |
i6yrw |
Bentley Wingert | Carlos camacho |
43 |
0.36 |
0.09 |
0.49 |
0.13 |
dock_close |
smina feb 28 2016, based on autodock vina 1.1.2 openbabel 2.3.2 pymol 1.8.4.2 python 2.7.11 matplotlib 1.5.1 scipy 0.17.0 click 6.6 |
structure-based scoring |
nueqs |
Jocelyn Sunseri | David koes |
43 |
0.18 |
0.1 |
0.27 |
0.14 |
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. |
structure-based scoring |
upgfc |
Bentley Wingert | Carlos camacho |
43 |
0.15 |
0.11 |
0.22 |
0.16 |
min-cross |
smina feb 28 2016, based on autodock vina 1.1.2 openbabel 2.3.2 pymol 1.8.4.2 python 2.7.11 matplotlib 1.5.1 scipy 0.17.0 click 6.6 |
structure-based scoring |
ftbnx |
Jinan Wang | Weiliang zhu |
43 |
0.14 |
0.13 |
0.19 |
0.17 |
sqmpc |
maestro 10.4 mopac 2016 amber 16 |
structure-based scoring |
a7ha2 |
Zixuan Cang | Guo-wei wei |
43 |
0.13 |
0.1 |
0.19 |
0.14 |
tml&tdl-bp/ri-score/gold/autodock-vina |
schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn |
structure-based scoring |
zv8gb |
Bentley Wingert | Carlos camacho |
43 |
0.01 |
0.12 |
-0.01 |
0.17 |
min-cross |
smina feb 28 2016, based on autodock vina 1.1.2 openbabel 2.3.2 pymol 1.8.4.2 python 2.7.11 matplotlib 1.5.1 scipy 0.17.0 click 6.6 |
structure-based scoring |
ghkfr |
Bentley Wingert | Carlos camacho |
43 |
0.25 |
0.11 |
0.35 |
0.15 |
dock_close |
smina feb 28 2016, based on autodock vina 1.1.2 openbabel 2.3.2 pymol 1.8.4.2 python 2.7.11 matplotlib 1.5.1 scipy 0.17.0 click 6.6 |
structure-based scoring |
ggusw |
Xiaoqin Zou | Xiaoqin zou |
43 |
0.3 |
0.1 |
0.42 |
0.14 |
mmpbsa |
amber11 |
structure-based scoring |
yeduj |
Duc Nguyen | Guo-wei wei |
43 |
0.27 |
0.12 |
0.35 |
0.16 |
ri-score-k1/tdl-bp/autodock vina |
ri-score/tdl-bp/autodock vina |
structure-based scoring |
8civr |
Jocelyn Sunseri | David koes |
43 |
0.23 |
0.1 |
0.34 |
0.14 |
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. |
structure-based scoring |
qikvs |
Duc Nguyen | Guo-wei wei |
43 |
0.16 |
0.1 |
0.22 |
0.15 |
ri-score-k1/tdl-bp/autodock vina |
ri-score/tdl-bp/autodock vina |
structure-based scoring |
5as54 |
Xiaoqin Zou | Xiaoqin zou |
43 |
0.32 |
0.09 |
0.45 |
0.12 |
itscore2 |
itscore2 |
structure-based scoring |
348gt |
Zixuan Cang | Guo-wei wei |
43 |
0.09 |
0.1 |
0.15 |
0.15 |
tml&tdl-bp/ri-score/gold/autodock-vina |
schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn |
structure-based scoring |
p0eja |
Bentley Wingert | Carlos camacho |
43 |
0.29 |
0.09 |
0.41 |
0.13 |
min-cross |
smina feb 28 2016, based on autodock vina 1.1.2 openbabel 2.3.2 pymol 1.8.4.2 python 2.7.11 matplotlib 1.5.1 scipy 0.17.0 click 6.6 |
structure-based scoring |
wdzo8 |
Xiaoqin Zou | Xiaoqin zou |
43 |
0.28 |
0.1 |
0.41 |
0.14 |
vina score |
vina score |
structure-based scoring |
mttdx |
Duc Nguyen | Guo-wei wei |
43 |
0.15 |
0.11 |
0.22 |
0.16 |
ri-score-k1-v/tdl-bp/autodock vina |
ri-score/tdl-bp/autodock vina |
structure-based scoring |
sct32 |
Bentley Wingert | Carlos camacho |
43 |
0.14 |
0.11 |
0.21 |
0.15 |
dock_close |
smina feb 28 2016, based on autodock vina 1.1.2 openbabel 2.3.2 pymol 1.8.4.2 python 2.7.11 matplotlib 1.5.1 scipy 0.17.0 click 6.6 |
structure-based scoring |
e62j3 |
Jonathan Bohmann | Medicinal and process chemistry |
43 |
0.19 |
0.11 |
0.26 |
0.15 |
rhodium hts |
rhodium 380e9-x9/ openbabel 2.3.90 / pymol 1.3 |
structure-based scoring |
kn4cm |
Bentley Wingert | Carlos camacho |
43 |
0.23 |
0.11 |
0.31 |
0.16 |
dock_close |
smina feb 28 2016, based on autodock vina 1.1.2 openbabel 2.3.2 pymol 1.8.4.2 python 2.7.11 matplotlib 1.5.1 scipy 0.17.0 click 6.6 |
structure-based scoring |
rtv8m |
Duc Nguyen | Guo-wei wei |
43 |
0.37 |
0.1 |
0.51 |
0.13 |
ri-score-k1-v/tdl-bp/autodock vina |
ri-score/tdl-bp/autodock vina |
structure-based scoring |
umw4e |
Bing Xie | David d.l. minh |
43 |
-0.06 |
0.1 |
-0.08 |
0.15 |
algdock |
openeye quacpac modeller 9.18 ucsf dock6 ambertools 14 namd 2.9 |
structure-based scoring |
d8qvs |
Jocelyn Sunseri | David koes |
43 |
0.25 |
0.09 |
0.39 |
0.12 |
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. |
structure-based scoring |
bcwmg |
Xiaoqin Zou | Xiaoqin zou |
43 |
0.24 |
0.08 |
0.37 |
0.12 |
vina score |
vina score |
structure-based scoring |
4a5x3 |
Zixuan Cang | Guo-wei wei |
43 |
0.37 |
0.1 |
0.51 |
0.14 |
tml&tdl-bp/ri-score/gold/autodock-vina |
schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn |
structure-based scoring |
r5is6 |
Jocelyn Sunseri | David koes |
43 |
0.21 |
0.11 |
0.31 |
0.15 |
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. |
structure-based scoring |
7smbe |
Alexandre Bonvin | Alexandre bonvin |
43 |
0.38 |
0.08 |
0.56 |
0.11 |
vegfr-specific ligand-similarity based prediction |
chemminer, libsvm 3.21 |
ligand-based scoring |
4qmwz |
Bing Xie | David d.l. minh |
43 |
0.3 |
0.1 |
0.42 |
0.14 |
algdock |
openeye quacpac modeller 9.18 ucsf dock6 ambertools 14 namd 2.9 |
ligand-based scoring |
0gmqd |
Bing Xie | David d.l. minh |
43 |
0.37 |
0.09 |
0.52 |
0.12 |
algdock |
openeye quacpac modeller 9.18 ucsf dock6 ambertools 14 namd 2.9 |
ligand-based scoring |