GC3 Affinity Ranking - JAK2SC2

Grand Challenge 3 - Affinity Ranking - JAK2SC2

Kendall's τ

Spearman's ρ

Receipt ID Submitter Name PI/Group Name Number of Ligands Kendall's τ Kendall's τ Error Spearman's ρ Spearman's ρ Error Method Name Software Method Type
ovz75 Xiaoqin ZouXiaoqin zou 37 0.15 0.12 0.25 0.17 vina score vina score structure-based scoring
b3d4x Bentley WingertCarlos camacho 37 0.07 0.12 0.1 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
ednjr Bentley WingertCarlos camacho 37 -0.19 0.12 -0.25 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
08tzz Bentley WingertCarlos camacho 37 -0.27 0.11 -0.36 0.15 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 37 -0.14 0.12 -0.21 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
rwh5y Bentley WingertCarlos camacho 37 -0.07 0.12 -0.1 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
28fyn Xiaoqin ZouXiaoqin zou 37 0.07 0.1 0.12 0.15 itscore2 itscore2 structure-based scoring
0dcaj Duc NguyenGuo-wei wei 37 -0.1 0.12 -0.17 0.17 ri-score-k1-v/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
dj4pj Xiaoqin ZouXiaoqin zou 37 0.02 0.11 0.05 0.17 vina score vina score structure-based scoring
2ozdx Zixuan CangGuo-wei wei 37 0.13 0.11 0.16 0.17 tml&tdl-bp/ri-score/gold/autodock-vina schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn structure-based scoring
zdyb5 Jocelyn SunseriDavid koes 37 0.55 0.08 0.74 0.09 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 37 0.36 0.09 0.53 0.12 icm/apf 3d qsar molsoft icm 3.8-6 structure-based scoring
j4kto Jocelyn SunseriDavid koes 37 0.15 0.11 0.21 0.16 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 37 -0.21 0.12 -0.28 0.16 tml&tdl-bp/ri-score/gold/autodock-vina schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn structure-based scoring
t2te5 Xiaoqin ZouXiaoqin zou 37 0.21 0.1 0.32 0.15 itscore2 itscore2 structure-based scoring
gzzpt Zixuan CangGuo-wei wei 37 -0.21 0.11 -0.34 0.16 tml&tdl-bp/ri-score/gold/autodock-vina schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn structure-based scoring
8uvha Jocelyn SunseriDavid koes 37 0.14 0.12 0.21 0.16 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 37 0.05 0.11 0.07 0.16 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 37 0 0.11 0 0.16 ri-score-k1/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
ghvd7 Duc NguyenGuo-wei wei 37 -0.08 0.11 -0.14 0.16 ri-score-k1/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
z87i8 Duc NguyenGuo-wei wei 37 -0.06 0.11 -0.13 0.16 ri-score-k1-v/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
tvkaq Bentley WingertCarlos camacho 37 0.03 0.12 0.04 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
ge46j Bentley WingertCarlos camacho 37 0.04 0.11 0.07 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
qnq6x Xiaoqin ZouXiaoqin zou 37 0.23 0.12 0.32 0.16 mmpbsa amber11 structure-based scoring
q35ii Bentley WingertCarlos camacho 37 -0.14 0.12 -0.18 0.16 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 37 0.19 0.11 0.27 0.15 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 37 0.15 0.11 0.21 0.16 jak2-specific ligand-similarity based prediction chemminer, libsvm 3.21 ligand-based scoring