GC3 Affinity Ranking - ABL1

Grand Challenge 3 - Affinity Ranking - ABL1

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
47kuq Minsup KimCb2 / art e. cho 7 0.43 0.31 0.5 0.38 thermal mm-gbsa desmond molecular dynamics simulation and prime molecular mechanics applications in schrodinger 2017-4 suites. structure-based scoring
zg8mv Zixuan CangGuo-wei wei 7 0.43 0.28 0.61 0.32 tml&tdl-bp/ri-score/gold/autodock-vina schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn structure-based scoring
c4xt7 Duc NguyenGuo-wei wei 7 0.43 0.31 0.5 0.38 ri-score-k1-v/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
tn7sk Duc NguyenGuo-wei wei 7 0.33 0.3 0.57 0.38 ri-score-k1/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
rdn3k Zixuan CangGuo-wei wei 7 0.52 0.3 0.57 0.36 tml&tdl-bp/ri-score/gold/autodock-vina schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn structure-based scoring
8s04m Alejandro Varela rialComputational biophysics 7 0.14 0.34 0.21 0.42 kdeep-vina kdeep structure-based scoring
ktfzk Jonathan BohmannMedicinal and process chemistry 7 0.05 0.32 0.14 0.41 rhodium hts rhodium 380e9-x9/ openbabel 2.3.90 / pymol 1.3 structure-based scoring
yjtwz Zixuan CangGuo-wei wei 7 0.14 0.35 0.25 0.43 tml&tdl-bp/ri-score/gold/autodock-vina schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn structure-based scoring
iaqxr Duc NguyenGuo-wei wei 7 -0.52 0.29 -0.68 0.33 ri-score-k1-v/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring
3o8xi Jonathan BohmannMedicinal and process chemistry 7 0.52 0.3 0.61 0.34 rhodium hts rhodium 380e9-x9/ openbabel 2.3.90 / pymol 1.3 structure-based scoring
rscdp Duc NguyenGuo-wei wei 7 -0.24 0.31 -0.39 0.39 ri-score-k1/tdl-bp/autodock vina ri-score/tdl-bp/autodock vina structure-based scoring