ovz75 |
Xiaoqin Zou | Xiaoqin zou |
37 |
0.15 |
0.12 |
0.25 |
0.17 |
vina score |
vina score |
structure-based scoring |
b3d4x |
Bentley Wingert | Carlos camacho |
37 |
0.07 |
0.12 |
0.1 |
0.17 |
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 |
ednjr |
Bentley Wingert | Carlos camacho |
37 |
-0.19 |
0.12 |
-0.25 |
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 |
08tzz |
Bentley Wingert | Carlos camacho |
37 |
-0.27 |
0.11 |
-0.36 |
0.15 |
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 |
zyv5y |
Bentley Wingert | Carlos camacho |
37 |
-0.14 |
0.12 |
-0.21 |
0.17 |
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 |
rwh5y |
Bentley Wingert | Carlos camacho |
37 |
-0.07 |
0.12 |
-0.1 |
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 |
28fyn |
Xiaoqin Zou | Xiaoqin zou |
37 |
0.07 |
0.1 |
0.12 |
0.15 |
itscore2 |
itscore2 |
structure-based scoring |
0dcaj |
Duc Nguyen | Guo-wei wei |
37 |
-0.1 |
0.12 |
-0.17 |
0.17 |
ri-score-k1-v/tdl-bp/autodock vina |
ri-score/tdl-bp/autodock vina |
structure-based scoring |
dj4pj |
Xiaoqin Zou | Xiaoqin zou |
37 |
0.02 |
0.11 |
0.05 |
0.17 |
vina score |
vina score |
structure-based scoring |
2ozdx |
Zixuan Cang | Guo-wei wei |
37 |
0.13 |
0.11 |
0.16 |
0.17 |
tml&tdl-bp/ri-score/gold/autodock-vina |
schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn |
structure-based scoring |
zdyb5 |
Jocelyn Sunseri | David koes |
37 |
0.55 |
0.08 |
0.74 |
0.09 |
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 |
7yjh3 |
Polo Lam | Max totrov |
37 |
0.36 |
0.09 |
0.53 |
0.12 |
icm/apf 3d qsar |
molsoft icm 3.8-6 |
structure-based scoring |
j4kto |
Jocelyn Sunseri | David koes |
37 |
0.15 |
0.11 |
0.21 |
0.16 |
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 |
yp4ht |
Zixuan Cang | Guo-wei wei |
37 |
-0.21 |
0.12 |
-0.28 |
0.16 |
tml&tdl-bp/ri-score/gold/autodock-vina |
schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn |
structure-based scoring |
t2te5 |
Xiaoqin Zou | Xiaoqin zou |
37 |
0.21 |
0.1 |
0.32 |
0.15 |
itscore2 |
itscore2 |
structure-based scoring |
gzzpt |
Zixuan Cang | Guo-wei wei |
37 |
-0.21 |
0.11 |
-0.34 |
0.16 |
tml&tdl-bp/ri-score/gold/autodock-vina |
schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn |
structure-based scoring |
8uvha |
Jocelyn Sunseri | David koes |
37 |
0.14 |
0.12 |
0.21 |
0.16 |
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 |
pm8re |
Zixuan Cang | Guo-wei wei |
37 |
0.05 |
0.11 |
0.07 |
0.16 |
tml&tdl-bp/ri-score/gold/autodock-vina |
schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn |
structure-based scoring |
wcfdc |
Duc Nguyen | Guo-wei wei |
37 |
0 |
0.11 |
0 |
0.16 |
ri-score-k1/tdl-bp/autodock vina |
ri-score/tdl-bp/autodock vina |
structure-based scoring |
ghvd7 |
Duc Nguyen | Guo-wei wei |
37 |
-0.08 |
0.11 |
-0.14 |
0.16 |
ri-score-k1/tdl-bp/autodock vina |
ri-score/tdl-bp/autodock vina |
structure-based scoring |
z87i8 |
Duc Nguyen | Guo-wei wei |
37 |
-0.06 |
0.11 |
-0.13 |
0.16 |
ri-score-k1-v/tdl-bp/autodock vina |
ri-score/tdl-bp/autodock vina |
structure-based scoring |
tvkaq |
Bentley Wingert | Carlos camacho |
37 |
0.03 |
0.12 |
0.04 |
0.17 |
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 |
ge46j |
Bentley Wingert | Carlos camacho |
37 |
0.04 |
0.11 |
0.07 |
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 |
qnq6x |
Xiaoqin Zou | Xiaoqin zou |
37 |
0.23 |
0.12 |
0.32 |
0.16 |
mmpbsa |
amber11 |
structure-based scoring |
q35ii |
Bentley Wingert | Carlos camacho |
37 |
-0.14 |
0.12 |
-0.18 |
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 |
eov8w |
Jocelyn Sunseri | David koes |
37 |
0.19 |
0.11 |
0.27 |
0.15 |
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 |
nzud3 |
Alexandre Bonvin | Alexandre bonvin |
37 |
0.15 |
0.11 |
0.21 |
0.16 |
jak2-specific ligand-similarity based prediction |
chemminer, libsvm 3.21 |
ligand-based scoring |