GC3 Affinity Ranking - JAK2SC3

Grand Challenge 3 - Affinity Ranking - JAK2SC3

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
5ywmk Jonathan BohmannMedicinal and process chemistry 11 0.02 0.27 0 0.35 rhodium hts rhodium 380e9-x9/ openbabel 2.3.90 / pymol 1.3 structure-based scoring
yghq5 Jocelyn SunseriDavid koes 11 0.56 0.17 0.74 0.19 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
7bi2k Jocelyn SunseriDavid koes 11 0.6 0.17 0.75 0.18 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
ngsyu Jocelyn SunseriDavid koes 11 0.02 0.26 0.07 0.34 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
tdvzq Zixuan CangGuo-wei wei 11 -0.02 0.22 0.02 0.31 tml&tdl-bp/ri-score/gold/autodock-vina schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn structure-based scoring
kqhj5 Zixuan CangGuo-wei wei 11 0.02 0.25 0.04 0.33 tml&tdl-bp/ri-score/gold/autodock-vina schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn structure-based scoring
ukjcf Xiaoqin ZouXiaoqin zou 11 -0.2 0.24 -0.27 0.32 itscore2 itscore2 structure-based scoring
87mci Xiaoqin ZouXiaoqin zou 11 0.71 0.16 0.86 0.16 itscore2 itscore2 structure-based scoring
5jfzy Xiaoqin ZouXiaoqin zou 11 0.05 0.19 0.05 0.28 vina score vina score structure-based scoring
vshma Jocelyn SunseriDavid koes 11 0.13 0.19 0.32 0.26 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
a8eqr Alejandro Varela rialComputational biophysics 11 -0.2 0.22 -0.26 0.29 kdeep-vina kdeep structure-based scoring
yqoad Duc NguyenGuo-wei wei 11 -0.31 0.2 -0.5 0.26 ri-score-k1/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
ha84u Duc NguyenGuo-wei wei 11 -0.31 0.22 -0.4 0.29 ri-score-k1/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
ispmq Duc NguyenGuo-wei wei 11 -0.09 0.23 -0.08 0.32 ri-score-k1-v/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
8xf7u Xiaoqin ZouXiaoqin zou 11 -0.16 0.22 -0.3 0.28 vina score vina score structure-based scoring
a6kw3 Duc NguyenGuo-wei wei 11 0.16 0.27 0.25 0.35 ri-score-k1-v/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
5rtw4 Jonathan BohmannMedicinal and process chemistry 11 0.31 0.23 0.42 0.29 rhodium hts rhodium 380e9-x9/ openbabel 2.3.90 / pymol 1.3 structure-based scoring
gvzji Xiaoqin ZouXiaoqin zou 11 -0.56 0.2 -0.7 0.23 mmpbsa amber11 structure-based scoring