GC3 Active/Inactive Classification - p38a

Grand Challenge 3 - Active/Inactive Classification - p38a

Matthews Correlation Coefficient

Receipt ID Submitter Name PI/Group Name Number of Ligands Matthews Correlation Coefficient Method Name Software Method Type
msyrx Zixuan CangGuo-wei wei 72 0.21 tml&tdl-bp/ri-score/gold/autodock-vina schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn structure-based scoring
2tt6c Jocelyn SunseriDavid koes 72 -0.3 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 72 0.49 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 72 0.21 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 72 0.21 vina score vina score structure-based scoring
8b6kk Polo LamMax totrov 72 0.43 icm/apf 3d qsar molsoft icm 3.8-6 structure-based scoring
2aos3 Zixuan CangGuo-wei wei 72 0.21 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 72 -0.02 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 72 0.04 ri-score-k1-v/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
on7sy Xiaoqin ZouXiaoqin zou 72 0.04 vina score vina score structure-based scoring
8h4d2 Bing XieDavid d.l. minh 72 0.09 algdock openeye quacpac modeller 9.18 ucsf dock6 ambertools 14 namd 2.9 structure-based scoring
r3v2y Bentley WingertCarlos camacho 72 0.09 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 72 0.26 tml&tdl-bp/ri-score/gold/autodock-vina schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn structure-based scoring
y8fsx Jonathan BohmannMedicinal and process chemistry 72 0.04 rhodium hts rhodium 380e9-x9/ openbabel 2.3.90 / pymol 1.3 structure-based scoring
4vihb Duc NguyenGuo-wei wei 72 0.15 ri-score-k1/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
fwxfx Xiaoqin ZouXiaoqin zou 72 -0.08 itscore2 itscore2 structure-based scoring
ahe8n Jocelyn SunseriDavid koes 72 0.21 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 72 0.09 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 72 0.09 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 72 0.21 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 72 0.15 ri-score-k1/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
xtkcx Duc NguyenGuo-wei wei 72 0.04 ri-score-k1-v/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
vijcd Jocelyn SunseriDavid koes 72 -0.36 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 72 0.15 itscore2 itscore2 structure-based scoring
vkpk7 Xiaoqin ZouXiaoqin zou 72 0.26 mmpbsa amber11 structure-based scoring
6820c Alexandre BonvinAlexandre bonvin 72 0.21 p38-specific ligand-similarity based prediction chemminer, libsvm 3.21 ligand-based scoring
0nqfo Bing XieDavid d.l. minh 72 0.09 algdock openeye quacpac modeller 9.18 ucsf dock6 ambertools 14 namd 2.9 ligand-based scoring
dzz7p Bing XieDavid d.l. minh 72 0.09 algdock openeye quacpac modeller 9.18 ucsf dock6 ambertools 14 namd 2.9 ligand-based scoring