msyrx |
Zixuan Cang | Guo-wei wei |
31 |
-0.1 |
0.14 |
-0.09 |
0.19 |
tml&tdl-bp/ri-score/gold/autodock-vina |
schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn |
structure-based scoring |
2tt6c |
Jocelyn Sunseri | David koes |
31 |
-0.09 |
0.14 |
-0.16 |
0.2 |
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 |
5dbkc |
Bentley Wingert | Carlos camacho |
31 |
0.12 |
0.12 |
0.17 |
0.18 |
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 |
u48q2 |
Bentley Wingert | Carlos camacho |
31 |
0.2 |
0.12 |
0.3 |
0.18 |
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 |
aj6ob |
Xiaoqin Zou | Xiaoqin zou |
31 |
-0.39 |
0.1 |
-0.55 |
0.13 |
vina score |
vina score |
structure-based scoring |
8b6kk |
Polo Lam | Max totrov |
31 |
0.21 |
0.12 |
0.32 |
0.17 |
icm/apf 3d qsar |
molsoft icm 3.8-6 |
structure-based scoring |
2aos3 |
Zixuan Cang | Guo-wei wei |
31 |
-0.11 |
0.13 |
-0.17 |
0.18 |
tml&tdl-bp/ri-score/gold/autodock-vina |
schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn |
structure-based scoring |
0tj8a |
Zixuan Cang | Guo-wei wei |
31 |
-0.21 |
0.11 |
-0.31 |
0.16 |
tml&tdl-bp/ri-score/gold/autodock-vina |
schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn |
structure-based scoring |
suizk |
Duc Nguyen | Guo-wei wei |
31 |
-0.18 |
0.14 |
-0.23 |
0.19 |
ri-score-k1-v/tdl-bp/autodock vina |
ri-score/tdl-bp/autodock vina |
structure-based scoring |
on7sy |
Xiaoqin Zou | Xiaoqin zou |
31 |
-0.2 |
0.11 |
-0.31 |
0.16 |
vina score |
vina score |
structure-based scoring |
8h4d2 |
Bing Xie | David d.l. minh |
31 |
-0.05 |
0.13 |
-0.09 |
0.19 |
algdock |
openeye quacpac modeller 9.18 ucsf dock6 ambertools 14 namd 2.9 |
structure-based scoring |
r3v2y |
Bentley Wingert | Carlos camacho |
31 |
-0.19 |
0.12 |
-0.26 |
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 |
zwj2r |
Zixuan Cang | Guo-wei wei |
31 |
-0.19 |
0.13 |
-0.29 |
0.19 |
tml&tdl-bp/ri-score/gold/autodock-vina |
schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn |
structure-based scoring |
nae3p |
Alejandro Varela rial | Computational biophysics |
31 |
-0.06 |
0.13 |
-0.09 |
0.19 |
kdeep-vina |
kdeep |
structure-based scoring |
y8fsx |
Jonathan Bohmann | Medicinal and process chemistry |
31 |
0.02 |
0.13 |
0.03 |
0.19 |
rhodium hts |
rhodium 380e9-x9/ openbabel 2.3.90 / pymol 1.3 |
structure-based scoring |
4vihb |
Duc Nguyen | Guo-wei wei |
31 |
-0.29 |
0.13 |
-0.37 |
0.18 |
ri-score-k1/tdl-bp/autodock vina |
ri-score/tdl-bp/autodock vina |
structure-based scoring |
fwxfx |
Xiaoqin Zou | Xiaoqin zou |
31 |
-0.19 |
0.11 |
-0.3 |
0.16 |
itscore2 |
itscore2 |
structure-based scoring |
ahe8n |
Jocelyn Sunseri | David koes |
31 |
-0.12 |
0.12 |
-0.19 |
0.17 |
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 |
kgsti |
Jocelyn Sunseri | David koes |
31 |
-0.12 |
0.12 |
-0.18 |
0.17 |
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 |
5vy6c |
Bentley Wingert | Carlos camacho |
31 |
0.13 |
0.15 |
0.17 |
0.2 |
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 |
0h2ns |
Bentley Wingert | Carlos camacho |
31 |
0.11 |
0.12 |
0.16 |
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 |
gdysh |
Duc Nguyen | Guo-wei wei |
31 |
-0.34 |
0.13 |
-0.42 |
0.18 |
ri-score-k1/tdl-bp/autodock vina |
ri-score/tdl-bp/autodock vina |
structure-based scoring |
xtkcx |
Duc Nguyen | Guo-wei wei |
31 |
-0.19 |
0.13 |
-0.23 |
0.18 |
ri-score-k1-v/tdl-bp/autodock vina |
ri-score/tdl-bp/autodock vina |
structure-based scoring |
vijcd |
Jocelyn Sunseri | David koes |
31 |
0.04 |
0.13 |
0.04 |
0.18 |
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 |
5kiom |
Xiaoqin Zou | Xiaoqin zou |
31 |
-0.3 |
0.11 |
-0.46 |
0.15 |
itscore2 |
itscore2 |
structure-based scoring |
vkpk7 |
Xiaoqin Zou | Xiaoqin zou |
31 |
-0.22 |
0.1 |
-0.36 |
0.15 |
mmpbsa |
amber11 |
structure-based scoring |
6820c |
Alexandre Bonvin | Alexandre bonvin |
31 |
0.07 |
0.14 |
0.1 |
0.19 |
p38-specific ligand-similarity based prediction |
chemminer, libsvm 3.21 |
ligand-based scoring |
0nqfo |
Bing Xie | David d.l. minh |
31 |
-0.12 |
0.14 |
-0.19 |
0.19 |
algdock |
openeye quacpac modeller 9.18 ucsf dock6 ambertools 14 namd 2.9 |
ligand-based scoring |
dzz7p |
Bing Xie | David d.l. minh |
31 |
-0.16 |
0.13 |
-0.25 |
0.18 |
algdock |
openeye quacpac modeller 9.18 ucsf dock6 ambertools 14 namd 2.9 |
ligand-based scoring |