GC3 Active/Inactive Classification - VEGFR2

Grand Challenge 3 - Active/Inactive Classification - VEGFR2

Matthews Correlation Coefficient

Receipt ID Submitter Name PI/Group Name Number of Ligands Matthews Correlation Coefficient Method Name Software Method Type
fsfua Jonathan BohmannMedicinal and process chemistry 85 0.25 rhodium hts rhodium 380e9-x9/ openbabel 2.3.90 / pymol 1.3 structure-based scoring
uv5tc Xiaoqin ZouXiaoqin zou 85 0.44 itscore2 itscore2 structure-based scoring
jjbof Zixuan CangGuo-wei wei 85 0.2 tml&tdl-bp/ri-score/gold/autodock-vina schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn structure-based scoring
y0048 Polo LamMax totrov 85 0.39 icm/apf 3d qsar molsoft icm 3.8-6 structure-based scoring
hnjio Bentley WingertCarlos camacho 85 0.11 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 WingertCarlos camacho 85 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
nueqs Jocelyn SunseriDavid koes 85 0.34 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 WingertCarlos camacho 85 -0.08 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 WangWeiliang zhu 85 0.25 sqmpc maestro 10.4 mopac 2016 amber 16 structure-based scoring
a7ha2 Zixuan CangGuo-wei wei 85 0.06 tml&tdl-bp/ri-score/gold/autodock-vina schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn structure-based scoring
zv8gb Bentley WingertCarlos camacho 85 0.01 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 WingertCarlos camacho 85 0.11 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 ZouXiaoqin zou 85 0.29 mmpbsa amber11 structure-based scoring
yeduj Duc NguyenGuo-wei wei 85 0.11 ri-score-k1/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
8civr Jocelyn SunseriDavid koes 85 0.53 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 NguyenGuo-wei wei 85 0.48 ri-score-k1/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
5as54 Xiaoqin ZouXiaoqin zou 85 0.15 itscore2 itscore2 structure-based scoring
348gt Zixuan CangGuo-wei wei 85 0.15 tml&tdl-bp/ri-score/gold/autodock-vina schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn structure-based scoring
p0eja Bentley WingertCarlos camacho 85 -0.04 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 ZouXiaoqin zou 85 0.15 vina score vina score structure-based scoring
mttdx Duc NguyenGuo-wei wei 85 0.2 ri-score-k1-v/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
sct32 Bentley WingertCarlos camacho 85 0.06 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 BohmannMedicinal and process chemistry 85 0.2 rhodium hts rhodium 380e9-x9/ openbabel 2.3.90 / pymol 1.3 structure-based scoring
kn4cm Bentley WingertCarlos camacho 85 -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
rtv8m Duc NguyenGuo-wei wei 85 0.48 ri-score-k1-v/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
umw4e Bing XieDavid d.l. minh 85 0.25 algdock openeye quacpac modeller 9.18 ucsf dock6 ambertools 14 namd 2.9 structure-based scoring
d8qvs Jocelyn SunseriDavid koes 85 0.44 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 ZouXiaoqin zou 85 0.01 vina score vina score structure-based scoring
4a5x3 Zixuan CangGuo-wei wei 85 0.44 tml&tdl-bp/ri-score/gold/autodock-vina schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn structure-based scoring
r5is6 Jocelyn SunseriDavid koes 85 0.44 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 BonvinAlexandre bonvin 85 0.39 vegfr-specific ligand-similarity based prediction chemminer, libsvm 3.21 ligand-based scoring
4qmwz Bing XieDavid d.l. minh 85 0.01 algdock openeye quacpac modeller 9.18 ucsf dock6 ambertools 14 namd 2.9 ligand-based scoring
0gmqd Bing XieDavid d.l. minh 85 0.11 algdock openeye quacpac modeller 9.18 ucsf dock6 ambertools 14 namd 2.9 ligand-based scoring