GC3 Affinity Ranking - TIE2

Grand Challenge 3 - Affinity Ranking - TIE2

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
uuihe Duc NguyenGuo-wei wei 8 0.57 0.24 0.76 0.26 ri-score-k1/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
wg3ed Xiaoqin ZouXiaoqin zou 8 -0.57 0.27 -0.69 0.29 vina score vina score structure-based scoring
mey8v Jonathan BohmannMedicinal and process chemistry 8 0.21 0.27 0.33 0.33 rhodium hts rhodium 380e9-x9/ openbabel 2.3.90 / pymol 1.3 structure-based scoring
bu5xc Jocelyn SunseriDavid koes 8 0 0.32 0.05 0.41 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 8 0.36 0.23 0.55 0.28 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 8 -0.07 0.34 -0.05 0.42 itscore2 itscore2 structure-based scoring
7d5vc Jocelyn SunseriDavid koes 8 0.29 0.28 0.38 0.35 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 8 0 0.25 -0.05 0.34 ri-score-k1-v/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
y7qxv Zixuan CangGuo-wei wei 8 0.57 0.22 0.74 0.25 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 8 0.07 0.33 0.14 0.41 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 8 0.07 0.28 0.17 0.36 rhodium hts / ensemble average rhodium 380e9-x9/ openbabel 2.3.90 / pymol 1.3 structure-based scoring
km744 Alejandro Varela rialComputational biophysics 8 -0.07 0.27 -0.17 0.37 kdeep-vina kdeep structure-based scoring
0fdt7 Duc NguyenGuo-wei wei 8 -0.29 0.35 -0.33 0.41 ri-score-k1-v/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
xpmn7 Jocelyn SunseriDavid koes 8 0.5 0.23 0.67 0.25 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 8 -0.5 0.28 -0.67 0.3 mmpbsa amber11 structure-based scoring
6685v Xiaoqin ZouXiaoqin zou 8 -0.43 0.27 -0.6 0.33 vina score vina score structure-based scoring
th0hn Duc NguyenGuo-wei wei 8 -0.07 0.33 0 0.41 ri-score-k1/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
hjy28 Xiaoqin ZouXiaoqin zou 8 0.21 0.35 0.19 0.45 itscore2 itscore2 structure-based scoring