GC3 Affinity Ranking For Cocrystalized Ligands - Cathepsin S (Stage 1A)

Grand Challenge 3 - Affinity Ranking For Cocrystalized Ligands - Cathepsin S (Stage 1A)

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
x3t42 Zhe JiaEmil alexov, feng ding 3 0.33 0.61 0.5 0.65 0.54 0.67 0.47 0.27 delphi-gaussian dielectric mm/pbsa medusa 1.1/delphi 7.1/namd 2.11/amber 14/gaussian 09/vmd 1.9.3 protein forcefield amber14 ligand forcefield resp charges, at hf6-31g* level water model pbis-gaussian structure-based method
pgjqp Zhe JiaEmil alexov, feng ding 3 0.33 0.6 0.5 0.64 0.75 0.65 3.6 0.97 delphi-gaussian dielectric mm/pbsa medusa 1.1/delphi 7.1/namd 2.11/amber 14/gaussian 09/vmd 1.9.3 protein forcefield amber14 ligand forcefield resp charges, at hf6-31g* level water model pbis-gaussian structure-based method
8426y Zhe JiaEmil alexov, feng ding 3 1 0.46 1 0.48 0.94 0.48 0.39 0.25 delphi-gaussian dielectric mm/pbsa medusa 1.1/delphi 7.1/namd 2.11/amber 14/gaussian 09/vmd 1.9.3 protein forcefield amber14 ligand forcefield resp charges, at hf6-31g* level water model pbis-gaussian structure-based method
dk08n Zhe JiaEmil alexov, feng ding 3 0.33 0.61 0.5 0.65 0.75 0.66 3.6 0.97 delphi-gaussian dielectric mm/pbsa medusa 1.1/delphi 7.1/namd 2.11/amber 14/gaussian 09/vmd 1.9.3 protein forcefield amber14 ligand forcefield resp charges, at hf6-31g* level water model pbis-gaussian structure-based method
mhswo Zhe JiaEmil alexov, feng ding 3 1 0.46 1 0.48 0.94 0.47 0.39 0.25 delphi-gaussian dielectric mm/pbsa medusa 1.1/delphi 7.1/namd 2.11/amber 14/gaussian 09/vmd 1.9.3 protein forcefield amber14 ligand forcefield resp charges, at hf6-31g* level water model pbis-gaussian structure-based method
io7fy Zhe JiaEmil alexov, feng ding 3 0.33 0.61 0.5 0.65 0.34 0.67 0.54 0.28 delphi-gaussian dielectric mm/pbsa medusa 1.1/delphi 7.1/namd 2.11/amber 14/gaussian 09/vmd 1.9.3 protein forcefield amber14 ligand forcefield resp charges, at hf6-31g* level water model pbis-gaussian structure-based method
pcy3r    3 -0.33 0.67 -0.5 0.72 -0.03 0.74 0.65 0.31 glide docking glide in 2017-2 release protein forcefield opls ligand forcefield glide water model tip3 structure-based method
6247y Xiaoqin ZouXiaoqin zou 3 -1 0.46 -1 0.47 -0.99 0.47 0.78 0.34 itscore2 itscore2 protein forcefield n/a ligand forcefield n/a water model n/a ligand-based score
02zo2 Xiaoqin ZouXiaoqin zou 3 -0.33 0.66 -0.5 0.72 0.05 0.74 0.75 0.33 itscore2 itscore2 protein forcefield n/a ligand forcefield n/a water model n/a ligand-based score
u33j7 Zhe JiaEmil alexov, feng ding 3 0.33 0.67 0.5 0.72 0.46 0.74 0.61 0.3 medusa energy medusa 1.1 protein forcefield medusa ff ligand forcefield medusa ff water model medusa ff structure-based method
rxh03 Zhe JiaEmil alexov, feng ding 3 0.33 0.67 0.5 0.72 0.67 0.74 1.66 0.54 medusa energy medusa 1.1 protein forcefield medusa ff ligand forcefield medusa ff water model medusa ff structure-based method
0w5hw Zhe JiaEmil alexov, feng ding 3 0.33 0.67 0.5 0.72 0.46 0.74 0.61 0.3 medusa energy medusa 1.1 protein forcefield medusa ff ligand forcefield medusa ff water model medusa ff structure-based method
ujrxj Zhe JiaEmil alexov, feng ding 3 0.33 0.67 0.5 0.72 0.67 0.75 1.66 0.54 medusa energy medusa 1.1 protein forcefield medusa ff ligand forcefield medusa ff water model medusa ff structure-based method
wtfby Xiaoqin ZouXiaoqin zou 3 1 0.46 1 0.48 0.99 0.47 2.6 0.95 mmpbsa amber11 protein forcefield amber03 ligand forcefield am1-bcc water model tip3p structure-based method
kmrb7    3 0.33 0.62 0.5 0.65 0.83 0.67 1.41 0.46 mmpbsa (delphi) amber16 protein forcefield ff14sb ligand forcefield gaff (resp charges, at hf6-31g* level) water model tip3 structure-based method
wsakg    3 -1 0.46 -1 0.48 -0.88 0.47 2.22 0.68 mmpbsa (delphi) elie amber16 protein forcefield ff14sb ligand forcefield gaff (resp charges, at hf6-31g* level) water model tip3 structure-based method
i76w6    3 0.33 0.61 0.5 0.65 0.7 0.67 0.58 0.29 mmpbsa (delphi) elie amber16 protein forcefield ff14sb ligand forcefield gaff (resp charges, at hf6-31g* level) water model tip3 structure-based method
sq0q5    3 -0.33 0.66 -0.5 0.72 -0.48 0.73 1.15 0.44 mmpbsa (delphi) scaled amber16 protein forcefield ff14sb ligand forcefield gaff (resp charges, at hf6-31g* level) water model tip3 structure-based method
xno77    3 -0.33 0.66 -0.5 0.71 -0.64 0.74 1.91 0.72 mmpbsa_wsas (pbsa_delphi) amber16 protein forcefield ff14sb ligand forcefield gaff (am1-bcc charges) water model tip3p for md simulation structure-based method
7oiid    3 0.33 0.67 0.5 0.73 0.43 0.74 1.93 0.6 mmpbsa_wsas (pbsa_delphi) amber16 protein forcefield ff14sb ligand forcefield gaff (am1-bcc charges) water model tip3p for md simulation structure-based method
gwi23 Bentley WingertCarlos camacho 3 -1 0.46 -1 0.48 -0.92 0.48 3.02 0.87 quasi-exact smina feb 28 2016, based on autodock vina 1.1.2 openbabel 2.3.2 pymol 1.8.4.2 omega2 2.5.1.4 python 2.7.11 matplotlib 1.5.1 scipy 0.17.0 click 6.6 protein forcefield smina docking ligand forcefield smina docking water model smina docking parameter default structure-based method
owuod Duc NguyenGuo-wei wei 3 -0.33 0.62 -0.5 0.66 -0.85 0.67 0.69 0.32 ri-score/tdl-bp/gold/autodock vina/schrodinger ri-score,tdl-bp,gold,autodock vina,schrodinger protein forcefield opls3 ligand forcefield opls3 water model spc structure-based method
5xsra Duc NguyenGuo-wei wei 3 -0.33 0.61 -0.5 0.65 -0.4 0.67 0.74 0.33 ri-score/tdl-bp/gold/autodock vina/schrodinger ri-score,tdl-bp,gold,autodock vina,schrodinger protein forcefield opls3 ligand forcefield opls3 water model spc structure-based method
4ekn8 Duc NguyenGuo-wei wei 3 -1 0.47 -1 0.48 -0.87 0.49 0.68 0.31 ri-score/tdl-bp/gold/autodock vina/schrodinger ri-score,tdl-bp,gold,autodock vina,schrodinger protein forcefield opls3 ligand forcefield opls3 water model spc structure-based method
q2w3u Thomas EvangelidisThomas evangelidis 3 0.33 0.61 0.5 0.65 0.51 0.67 0.49 0.27 scaffopt_feset1 ligprep v33013 scaffopt protein forcefield none ligand forcefield none water model none ligand-based score
afgki Thomas EvangelidisThomas evangelidis 3 1 0.46 1 0.47 1 0.47 0.43 0.26 scaffopt_feset2 ligprep v33013 scaffopt protein forcefield none ligand forcefield none water model none ligand-based score
ytget Thomas EvangelidisThomas evangelidis 3 1 0.46 1 0.48 1 0.47 0.46 0.26 scaffopt_feset3 ligprep v33013 scaffopt protein forcefield none ligand forcefield none water model none ligand-based score
u4gdb Thomas EvangelidisThomas evangelidis 3 1 0.46 1 0.48 0.87 0.48 0.5 0.27 scaffopt_feset4 ligprep v33013 scaffopt protein forcefield none ligand forcefield none water model none ligand-based score
h4acf Thomas EvangelidisThomas evangelidis 3 1 0.46 1 0.48 0.86 0.48 0.71 0.32 scaffopt_feset5 ligprep v33013 scaffopt protein forcefield none ligand forcefield none water model none ligand-based score
qj78i Zixuan CangGuo-wei wei 3 -0.33 0.66 -0.5 0.72 -0.67 0.74 0.76 0.33 tdl-bp/ri-score/gold/autodock-vina pqb2pqr, javaplex, r-tda, scikit-learn protein forcefield charmm ligand forcefield na water model na structure-based method
5wetf Zixuan CangGuo-wei wei 3 -1 0.46 -1 0.48 -0.98 0.47 0.86 0.35 tml-bp(consensus)/ri-score/gold/autodock-vina pqb2pqr, javaplex, r-tda, scikit-learn protein forcefield charmm ligand forcefield na water model na structure-based method
fomca Zixuan CangGuo-wei wei 3 1 0.46 1 0.48 0.98 0.48 0.33 0.24 tml-bp/ri-score/gold/autodock-vina pqb2pqr, javaplex, r-tda, scikit-learn protein forcefield charmm ligand forcefield na water model na structure-based method
htyn8 Zixuan CangGuo-wei wei 3 -0.33 0.67 -0.5 0.72 -0.45 0.73 0.69 0.32 tml-bp/ri-score/gold/autodock-vina pqb2pqr, javaplex, r-tda, scikit-learn protein forcefield charmm ligand forcefield na water model na structure-based method
uupz8 Xiaoqin ZouXiaoqin zou 3 -0.82 0.49 -0.87 0.51 -0.75 0.5 0.68 0.32 vina score vina score protein forcefield n/a ligand forcefield n/a water model n/a structure-based method
0ri8v Xiaoqin ZouXiaoqin zou 3 0.33 0.61 0.5 0.65 0.3 0.67 0.83 0.34 vina score vina score protein forcefield n/a ligand forcefield n/a water model n/a structure-based method