GC3 Affinity Ranking - JAK2SC3

Grand Challenge 3 - Affinity Ranking - JAK2SC3

Kendall's τ

RMSEc

Pearson's r

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 Pearson's r Pearson's r Error RMSEc RMSEc Error Method Name Software Method Type
4u5ey Zixuan CangGuo-wei wei 11 0.02 0.25 0.04 0.33 0.17 0.31 1.06 0.23 tml&tdl-bp/ri-score/gold/autodock-vina pqb2pqr, javaplex, r-tda, scikit-learn protein forcefield charmm ligand forcefield na water model na structure-based score
2b8yq Xiaoqin ZouXiaoqin zou 11 -0.56 0.19 -0.7 0.23 -0.69 0.19 3.04 0.62 mmpbsa amber11 protein forcefield amber03 force field ligand forcefield generalized amber force field (gaff) (am1-bcc charges) water model tip3p structure-based score
ouror Duc NguyenGuo-wei wei 11 -0.09 0.24 -0.08 0.32 -0.06 0.3 1.22 0.22 ri-score-k1-v/tdl-bp/autodock vina ri-score,tdl-bp,autodock vina,schrodinger protein forcefield opls3 ligand forcefield opls3 water model spc structure-based score
who6p Duc NguyenGuo-wei wei 11 0.16 0.28 0.25 0.36 0.06 0.35 1.1 0.2 ri-score-k1-v/tdl-bp/autodock vina ri-score,tdl-bp,autodock vina,schrodinger protein forcefield opls3 ligand forcefield opls3 water model spc structure-based score
tf5ts Duc NguyenGuo-wei wei 11 -0.31 0.23 -0.4 0.29 -0.37 0.28 1.34 0.26 ri-score-k1/tdl-bp/autodock vina ri-score,tdl-bp,autodock vina,schrodinger protein forcefield opls3 ligand forcefield opls3 water model spc structure-based score
bkeem Zixuan CangGuo-wei wei 11 -0.02 0.22 0.02 0.3 -0.09 0.28 1.12 0.21 tml&tdl-bp/ri-score/gold/autodock-vina pqb2pqr, javaplex, r-tda, scikit-learn protein forcefield charmm ligand forcefield na water model na structure-based score
70j6z Duc NguyenGuo-wei wei 11 -0.31 0.2 -0.5 0.26 -0.38 0.22 1.35 0.23 ri-score-k1/tdl-bp/autodock vina ri-score,tdl-bp,autodock vina,schrodinger protein forcefield opls3 ligand forcefield opls3 water model spc structure-based score