5ywmk |
Jonathan Bohmann | Medicinal and process chemistry |
11 |
0.02 |
0.27 |
0 |
0.35 |
rhodium hts |
rhodium 380e9-x9/ openbabel 2.3.90 / pymol 1.3 |
structure-based scoring |
yghq5 |
Jocelyn Sunseri | David koes |
11 |
0.56 |
0.17 |
0.74 |
0.19 |
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 |
7bi2k |
Jocelyn Sunseri | David koes |
11 |
0.6 |
0.17 |
0.75 |
0.18 |
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 |
ngsyu |
Jocelyn Sunseri | David koes |
11 |
0.02 |
0.26 |
0.07 |
0.34 |
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 |
tdvzq |
Zixuan Cang | Guo-wei wei |
11 |
-0.02 |
0.22 |
0.02 |
0.31 |
tml&tdl-bp/ri-score/gold/autodock-vina |
schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn |
structure-based scoring |
kqhj5 |
Zixuan Cang | Guo-wei wei |
11 |
0.02 |
0.25 |
0.04 |
0.33 |
tml&tdl-bp/ri-score/gold/autodock-vina |
schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn |
structure-based scoring |
ukjcf |
Xiaoqin Zou | Xiaoqin zou |
11 |
-0.2 |
0.24 |
-0.27 |
0.32 |
itscore2 |
itscore2 |
structure-based scoring |
87mci |
Xiaoqin Zou | Xiaoqin zou |
11 |
0.71 |
0.16 |
0.86 |
0.16 |
itscore2 |
itscore2 |
structure-based scoring |
5jfzy |
Xiaoqin Zou | Xiaoqin zou |
11 |
0.05 |
0.19 |
0.05 |
0.28 |
vina score |
vina score |
structure-based scoring |
vshma |
Jocelyn Sunseri | David koes |
11 |
0.13 |
0.19 |
0.32 |
0.26 |
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 |
a8eqr |
Alejandro Varela rial | Computational biophysics |
11 |
-0.2 |
0.22 |
-0.26 |
0.29 |
kdeep-vina |
kdeep |
structure-based scoring |
yqoad |
Duc Nguyen | Guo-wei wei |
11 |
-0.31 |
0.2 |
-0.5 |
0.26 |
ri-score-k1/tdl-bp/autodock vina |
ri-score/tdl-bp/autodock vina |
structure-based scoring |
ha84u |
Duc Nguyen | Guo-wei wei |
11 |
-0.31 |
0.22 |
-0.4 |
0.29 |
ri-score-k1/tdl-bp/autodock vina |
ri-score/tdl-bp/autodock vina |
structure-based scoring |
ispmq |
Duc Nguyen | Guo-wei wei |
11 |
-0.09 |
0.23 |
-0.08 |
0.32 |
ri-score-k1-v/tdl-bp/autodock vina |
ri-score/tdl-bp/autodock vina |
structure-based scoring |
8xf7u |
Xiaoqin Zou | Xiaoqin zou |
11 |
-0.16 |
0.22 |
-0.3 |
0.28 |
vina score |
vina score |
structure-based scoring |
a6kw3 |
Duc Nguyen | Guo-wei wei |
11 |
0.16 |
0.27 |
0.25 |
0.35 |
ri-score-k1-v/tdl-bp/autodock vina |
ri-score/tdl-bp/autodock vina |
structure-based scoring |
5rtw4 |
Jonathan Bohmann | Medicinal and process chemistry |
11 |
0.31 |
0.23 |
0.42 |
0.29 |
rhodium hts |
rhodium 380e9-x9/ openbabel 2.3.90 / pymol 1.3 |
structure-based scoring |
gvzji |
Xiaoqin Zou | Xiaoqin zou |
11 |
-0.56 |
0.2 |
-0.7 |
0.23 |
mmpbsa |
amber11 |
structure-based scoring |