GC3 Affinity Ranking - p38a

Grand Challenge 3 - Affinity Ranking - p38a

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
msyrx Zixuan CangGuo-wei wei 31 -0.1 0.14 -0.09 0.19 tml&tdl-bp/ri-score/gold/autodock-vina schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn structure-based scoring
2tt6c Jocelyn SunseriDavid koes 31 -0.09 0.14 -0.16 0.2 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
5dbkc Bentley WingertCarlos camacho 31 0.12 0.12 0.17 0.18 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
u48q2 Bentley WingertCarlos camacho 31 0.2 0.12 0.3 0.18 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
aj6ob Xiaoqin ZouXiaoqin zou 31 -0.39 0.1 -0.55 0.13 vina score vina score structure-based scoring
8b6kk Polo LamMax totrov 31 0.21 0.12 0.32 0.17 icm/apf 3d qsar molsoft icm 3.8-6 structure-based scoring
2aos3 Zixuan CangGuo-wei wei 31 -0.11 0.13 -0.17 0.18 tml&tdl-bp/ri-score/gold/autodock-vina schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn structure-based scoring
0tj8a Zixuan CangGuo-wei wei 31 -0.21 0.11 -0.31 0.16 tml&tdl-bp/ri-score/gold/autodock-vina schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn structure-based scoring
suizk Duc NguyenGuo-wei wei 31 -0.18 0.14 -0.23 0.19 ri-score-k1-v/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
on7sy Xiaoqin ZouXiaoqin zou 31 -0.2 0.11 -0.31 0.16 vina score vina score structure-based scoring
8h4d2 Bing XieDavid d.l. minh 31 -0.05 0.13 -0.09 0.19 algdock openeye quacpac modeller 9.18 ucsf dock6 ambertools 14 namd 2.9 structure-based scoring
r3v2y Bentley WingertCarlos camacho 31 -0.19 0.12 -0.26 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
zwj2r Zixuan CangGuo-wei wei 31 -0.19 0.13 -0.29 0.19 tml&tdl-bp/ri-score/gold/autodock-vina schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn structure-based scoring
nae3p Alejandro Varela rialComputational biophysics 31 -0.06 0.13 -0.09 0.19 kdeep-vina kdeep structure-based scoring
y8fsx Jonathan BohmannMedicinal and process chemistry 31 0.02 0.13 0.03 0.19 rhodium hts rhodium 380e9-x9/ openbabel 2.3.90 / pymol 1.3 structure-based scoring
4vihb Duc NguyenGuo-wei wei 31 -0.29 0.13 -0.37 0.18 ri-score-k1/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
fwxfx Xiaoqin ZouXiaoqin zou 31 -0.19 0.11 -0.3 0.16 itscore2 itscore2 structure-based scoring
ahe8n Jocelyn SunseriDavid koes 31 -0.12 0.12 -0.19 0.17 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
kgsti Jocelyn SunseriDavid koes 31 -0.12 0.12 -0.18 0.17 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
5vy6c Bentley WingertCarlos camacho 31 0.13 0.15 0.17 0.2 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
0h2ns Bentley WingertCarlos camacho 31 0.11 0.12 0.16 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
gdysh Duc NguyenGuo-wei wei 31 -0.34 0.13 -0.42 0.18 ri-score-k1/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
xtkcx Duc NguyenGuo-wei wei 31 -0.19 0.13 -0.23 0.18 ri-score-k1-v/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
vijcd Jocelyn SunseriDavid koes 31 0.04 0.13 0.04 0.18 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
5kiom Xiaoqin ZouXiaoqin zou 31 -0.3 0.11 -0.46 0.15 itscore2 itscore2 structure-based scoring
vkpk7 Xiaoqin ZouXiaoqin zou 31 -0.22 0.1 -0.36 0.15 mmpbsa amber11 structure-based scoring
6820c Alexandre BonvinAlexandre bonvin 31 0.07 0.14 0.1 0.19 p38-specific ligand-similarity based prediction chemminer, libsvm 3.21 ligand-based scoring
0nqfo Bing XieDavid d.l. minh 31 -0.12 0.14 -0.19 0.19 algdock openeye quacpac modeller 9.18 ucsf dock6 ambertools 14 namd 2.9 ligand-based scoring
dzz7p Bing XieDavid d.l. minh 31 -0.16 0.13 -0.25 0.18 algdock openeye quacpac modeller 9.18 ucsf dock6 ambertools 14 namd 2.9 ligand-based scoring