GC3 Affinity Ranking - TIE2 (Set 2)

Grand Challenge 3 - Affinity Ranking - TIE2 (Set 2)

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
4q3va Duc NguyenGuo-wei wei 6 0.07 0.32 0.09 0.42 0 0.37 1.29 0.38 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
3jbyj Zixuan CangGuo-wei wei 6 0.2 0.43 0.26 0.51 0.33 0.57 1.2 0.37 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
hwnab Duc NguyenGuo-wei wei 6 0.6 0.32 0.77 0.36 0.55 0.35 1.19 0.39 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
80o3h Xiaoqin ZouXiaoqin zou 6 -0.73 0.32 -0.83 0.34 -0.8 0.31 3.53 1.11 mmpbsa amber11 protein forcefield amber03 force field ligand forcefield generalized amber force field (gaff) (am1-bcc charges) water model tip3p structure-based score
6y62v Duc NguyenGuo-wei wei 6 0.07 0.44 -0.03 0.52 0.13 0.61 1.24 0.39 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
5g8ed Zixuan CangGuo-wei wei 6 0.47 0.36 0.54 0.42 0.69 0.42 1.02 0.33 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
3x38n Duc NguyenGuo-wei wei 6 0.33 0.33 0.54 0.41 0.48 0.38 1.16 0.37 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