GC3 Active/Inactive Classification - JAK2SC2

Grand Challenge 3 - Active/Inactive Classification - JAK2SC2

Matthews Correlation Coefficient

Receipt ID Submitter Name PI/Group Name Number of Ligands Matthews Correlation Coefficient Method Name Software Method Type
ovz75 Xiaoqin ZouXiaoqin zou 89 0.07 vina score vina score structure-based scoring
b3d4x Bentley WingertCarlos camacho 89 -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
ednjr Bentley WingertCarlos camacho 89 0.07 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 WingertCarlos camacho 89 0.07 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 WingertCarlos camacho 89 -0.02 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 WingertCarlos camacho 89 -0.02 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 ZouXiaoqin zou 89 0.17 itscore2 itscore2 structure-based scoring
0dcaj Duc NguyenGuo-wei wei 89 0.03 ri-score-k1-v/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
dj4pj Xiaoqin ZouXiaoqin zou 89 0.03 vina score vina score structure-based scoring
2ozdx Zixuan CangGuo-wei wei 89 0.03 tml&tdl-bp/ri-score/gold/autodock-vina schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn structure-based scoring
zdyb5 Jocelyn SunseriDavid koes 89 0.21 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 LamMax totrov 89 0.49 icm/apf 3d qsar molsoft icm 3.8-6 structure-based scoring
j4kto Jocelyn SunseriDavid koes 89 0.44 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 CangGuo-wei wei 89 -0.25 tml&tdl-bp/ri-score/gold/autodock-vina schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn structure-based scoring
t2te5 Xiaoqin ZouXiaoqin zou 89 0.03 itscore2 itscore2 structure-based scoring
gzzpt Zixuan CangGuo-wei wei 89 -0.2 tml&tdl-bp/ri-score/gold/autodock-vina schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn structure-based scoring
8uvha Jocelyn SunseriDavid koes 89 0.26 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 CangGuo-wei wei 89 0.17 tml&tdl-bp/ri-score/gold/autodock-vina schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn structure-based scoring
wcfdc Duc NguyenGuo-wei wei 89 0.07 ri-score-k1/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
ghvd7 Duc NguyenGuo-wei wei 89 -0.11 ri-score-k1/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
z87i8 Duc NguyenGuo-wei wei 89 0.03 ri-score-k1-v/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
tvkaq Bentley WingertCarlos camacho 89 -0.02 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 WingertCarlos camacho 89 -0.02 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 ZouXiaoqin zou 89 0.07 mmpbsa amber11 structure-based scoring
q35ii Bentley WingertCarlos camacho 89 0.03 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 SunseriDavid koes 89 0.4 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 BonvinAlexandre bonvin 89 0.49 jak2-specific ligand-similarity based prediction chemminer, libsvm 3.21 ligand-based scoring