GC3 Active/Inactive Classification - TIE2

Grand Challenge 3 - Active/Inactive Classification - TIE2

Matthews Correlation Coefficient

Receipt ID Submitter Name PI/Group Name Number of Ligands Matthews Correlation Coefficient Method Name Software Method Type
uuihe Duc NguyenGuo-wei wei 18 0.78 ri-score-k1/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
wg3ed Xiaoqin ZouXiaoqin zou 18 0.33 vina score vina score structure-based scoring
bu5xc Jocelyn SunseriDavid koes 18 0.1 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
h6qgu Jocelyn SunseriDavid koes 18 0.1 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
fn2qt Xiaoqin ZouXiaoqin zou 18 0.78 itscore2 itscore2 structure-based scoring
7d5vc Jocelyn SunseriDavid koes 18 0.55 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
pox3b Duc NguyenGuo-wei wei 18 -0.35 ri-score-k1-v/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
y7qxv Zixuan CangGuo-wei wei 18 0.55 tml&tdl-bp/ri-score/gold/autodock-vina schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn structure-based scoring
jkqbh Zixuan CangGuo-wei wei 18 0.1 tml&tdl-bp/ri-score/gold/autodock-vina schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn structure-based scoring
0dnju Jonathan BohmannMedicinal and process chemistry 18 0.78 rhodium hts / ensemble average rhodium 380e9-x9/ openbabel 2.3.90 / pymol 1.3 structure-based scoring
km744 Alejandro Varela rialComputational biophysics 18 0.55 kdeep-vina kdeep structure-based scoring
0fdt7 Duc NguyenGuo-wei wei 18 0.33 ri-score-k1-v/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
xpmn7 Jocelyn SunseriDavid koes 18 0.78 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
yfg86 Xiaoqin ZouXiaoqin zou 18 -0.13 mmpbsa amber11 structure-based scoring
6685v Xiaoqin ZouXiaoqin zou 18 0.55 vina score vina score structure-based scoring
th0hn Duc NguyenGuo-wei wei 18 -0.57 ri-score-k1/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
hjy28 Xiaoqin ZouXiaoqin zou 18 0.78 itscore2 itscore2 structure-based scoring