uuihe |
Duc Nguyen | Guo-wei wei |
8 |
0.57 |
0.24 |
0.76 |
0.26 |
ri-score-k1/tdl-bp/autodock vina |
ri-score/tdl-bp/autodock vina |
structure-based scoring |
wg3ed |
Xiaoqin Zou | Xiaoqin zou |
8 |
-0.57 |
0.27 |
-0.69 |
0.29 |
vina score |
vina score |
structure-based scoring |
mey8v |
Jonathan Bohmann | Medicinal and process chemistry |
8 |
0.21 |
0.27 |
0.33 |
0.33 |
rhodium hts |
rhodium 380e9-x9/ openbabel 2.3.90 / pymol 1.3 |
structure-based scoring |
bu5xc |
Jocelyn Sunseri | David koes |
8 |
0 |
0.32 |
0.05 |
0.41 |
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 |
h6qgu |
Jocelyn Sunseri | David koes |
8 |
0.36 |
0.23 |
0.55 |
0.28 |
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 |
fn2qt |
Xiaoqin Zou | Xiaoqin zou |
8 |
-0.07 |
0.34 |
-0.05 |
0.42 |
itscore2 |
itscore2 |
structure-based scoring |
7d5vc |
Jocelyn Sunseri | David koes |
8 |
0.29 |
0.28 |
0.38 |
0.35 |
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 |
pox3b |
Duc Nguyen | Guo-wei wei |
8 |
0 |
0.25 |
-0.05 |
0.34 |
ri-score-k1-v/tdl-bp/autodock vina |
ri-score/tdl-bp/autodock vina |
structure-based scoring |
y7qxv |
Zixuan Cang | Guo-wei wei |
8 |
0.57 |
0.22 |
0.74 |
0.25 |
tml&tdl-bp/ri-score/gold/autodock-vina |
schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn |
structure-based scoring |
jkqbh |
Zixuan Cang | Guo-wei wei |
8 |
0.07 |
0.33 |
0.14 |
0.41 |
tml&tdl-bp/ri-score/gold/autodock-vina |
schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn |
structure-based scoring |
0dnju |
Jonathan Bohmann | Medicinal and process chemistry |
8 |
0.07 |
0.28 |
0.17 |
0.36 |
rhodium hts / ensemble average |
rhodium 380e9-x9/ openbabel 2.3.90 / pymol 1.3 |
structure-based scoring |
km744 |
Alejandro Varela rial | Computational biophysics |
8 |
-0.07 |
0.27 |
-0.17 |
0.37 |
kdeep-vina |
kdeep |
structure-based scoring |
0fdt7 |
Duc Nguyen | Guo-wei wei |
8 |
-0.29 |
0.35 |
-0.33 |
0.41 |
ri-score-k1-v/tdl-bp/autodock vina |
ri-score/tdl-bp/autodock vina |
structure-based scoring |
xpmn7 |
Jocelyn Sunseri | David koes |
8 |
0.5 |
0.23 |
0.67 |
0.25 |
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 |
yfg86 |
Xiaoqin Zou | Xiaoqin zou |
8 |
-0.5 |
0.28 |
-0.67 |
0.3 |
mmpbsa |
amber11 |
structure-based scoring |
6685v |
Xiaoqin Zou | Xiaoqin zou |
8 |
-0.43 |
0.27 |
-0.6 |
0.33 |
vina score |
vina score |
structure-based scoring |
th0hn |
Duc Nguyen | Guo-wei wei |
8 |
-0.07 |
0.33 |
0 |
0.41 |
ri-score-k1/tdl-bp/autodock vina |
ri-score/tdl-bp/autodock vina |
structure-based scoring |
hjy28 |
Xiaoqin Zou | Xiaoqin zou |
8 |
0.21 |
0.35 |
0.19 |
0.45 |
itscore2 |
itscore2 |
structure-based scoring |