Scoring Method (Stage 2) - Kendall's Tau

Grand Challenge 2

Affinity Ranking (Stage 2) - Kendall's Tau

Submission ID Group/PI name Submitter Name Number of ligands Kendalls Tau Kendall's Tau Uncertainty Protocol Name from Protocol File List of Software Packages Used Method type
0aggj Guowei Wei Duc Nguyen 102 0.10 0.06 RI-Score RI-Score Structure-based
0f7u7 Alexandre Bonvin Alexandre Bonvin 102 0.38 0.06 HADDOCK/PRODIGY scoring protocol PRODIGY webserver Structure-based
0pgek Carlos Camacho Bentley Wingert 102 0.25 0.07 align_manual Manual Structure-based
0qoih     102 0.22 0.06 Maestro/Omega/Posit/Xscore Xscore Structure-based
0zno2 David Koes David Koes 102 0.00 0.06 crystals_aff_bind Smina, CNN Model Scoring Structure-based
15tvu Xiaoqin Zou Xiaoqin Zou 102 0.04 0.07 ITScore_TF ITScore_TF Structure-based
15ub2 Carlos Camacho Bentley Wingert 102 0.35 0.05 align_close Smina Structure-based
20shi Xiaoqin Zou Xiaoqin Zou 102 0.23 0.06 ITScore_v2_TF ITScore_v2_TF Structure-based
21jpg Garland R. Marshall Flavio Ballante 102 -0.02 0.07 FBRHGRM Method 2_RankbyRank 3D QSAutogrid/R Ligand-based
22juj Emilio Gallicchio Rajat Kumar Pal 102 -0.03 0.07 HSA/BEDAM/OPLS2005/AGBNP2 # Binding Energy Distribution and Analysis Method # Analytical Generalized Born Non-Polar Model # Hydration Site Analysis BEDAM (Binding Energy Distribution Analysis Method) Structure-based
327r0 Emilio Gallicchio Rajat Kumar Pal 102 -0.01 0.07 BEDAM/OPLS2005/AGBNP2 # Binding Energy Distribution and Analysis Method # Analytic Generalized Born Non-Polar Model BEDAM (Binding Energy Distribution Analysis Method) Structure-based
35sno Pharmacueticals and Bioengineering Dept. Jonathan Bohmann 102 0.10 0.06 Rhodium HTS Rhodium HTS Structure-based
35yg0 Pharmacueticals and Bioengineering Dept. Jonathan Bohmann 102 0.33 0.05 Rhodium HTS Rhodium HTS Structure-based
4m842 Garland R. Marshall Flavio Ballante 102 -0.02 0.07 FBRHGRM Method 2_RankbyScore 3D QSAutogrid/R Ligand-based
4rbjk Guowei Wei Duc Nguyen 102 0.20 0.06 RI-Score RI-Score Structure-based
5hri3 Xiaoqin Zou Xiaoqin Zou 102 0.17 0.07 ITScore_v1 ITScore_v1 Structure-based
5zcmb Pharmacueticals and Bioengineering Dept. Jonathan Bohmann 102 0.44 0.05 Rhodium HTS Rhodium HTS Structure-based
66nbk Enrico Purisima Enrico Purisima 102 0.30 0.07 SIE + FiSH SIE (solvated interaction energy) with FISH solvation model Structure-based
6fsmu David Koes David Koes 102 0.29 0.06 orig_bind_aff Smina, CNN Model Scoring Structure-based
6mjkt David Evans Matthew Baumgartner 102 0.31 0.06 align_close_2 Smina Structure-based
6nrpf David Koes David Koes 102 0.36 0.06 stage2_vinardo_score Vinardo Score Structure-based
7c2tp Carlos Camacho Bentley Wingert 102 0.44 0.05 dock_close Smina Structure-based
7wx7v Alexander D MacKerell Jr. Sirish Lakkaraju 102 -0.20 0.06 SILCS-MC SILCS (Site Identification by Ligand Competitive Saturation) Structure-based
86ozh Guowei Wei Duc Nguyen 102 0.10 0.07 RI-Score RI-Score Structure-based
a8r3i Xiaoqin Zou Xiaoqin Zou 102 0.12 0.06 ITScore_v1_TF ITScore_v1_TF Structure-based
aewpt Carlos Camacho Bentley Wingert 102 0.36 0.05 align_close Smina Structure-based
awgis Tom Kurtzman Steven Ramsey 102 -0.01 0.06 Chunky Monkey GIST/GLIDE Glide-SP, GIST (solvent displacement score) scoring 1 Structure-based
bckkg Tom Kurtzman Steven Ramsey 102 0.03 0.05 Vanilla Glide Glide-SP Structure-based
bw4pj Guowei Wei Duc Nguyen 102 0.11 0.07 RI-Score RI-Score Structure-based
bxfza David Koes David Koes 102 -0.03 0.06 crystals_bind_bind Smina, CNN Model Scoring Structure-based
bxn4v Xiaoqin Zou Xiaoqin Zou 102 0.11 0.07 ITScore_v2 ITScore_v2 Structure-based
cvxs6 Andrey Voronkov Andrey Voronkov 102 0.16 0.07 Vina-Smina method 3 Smina, Random Forest Model Structure-based
dh2du     102 0.41 0.05 HYDE/MMGBSA SeeSAR, HYDE, MMGBSA Structure-based
erdfw Xiaoqin Zou Xiaoqin Zou 102 0.36 0.05 MMPBSA MMPBSA Structure-based
f2wjs Carlos Camacho Bentley Wingert 102 0.46 0.05 dock_close Smina Structure-based
fo0p4 Carlos Camacho Bentley Wingert 102 0.42 0.05 dock_cross_3OLF Smina Structure-based
fww4f Garland R. Marshall Flavio Ballante 102 0.15 0.06 FBRHGRM Method 2 AutoDock Vina, Clusterizer & DockAccessor Structure-based
g4bd3 Andrey Voronkov Andrey Voronkov 102 0.08 0.07 Vina-Smina method 1 Smina, dkoes scoring function Structure-based
gia3u Alexander D MacKerell Jr. Sirish Lakkaraju 102 -0.18 0.06 SILCS-MC SILCS (Site Identification by Ligand Competitive Saturation) Structure-based
gnu3p Alexandre Bonvin Alexandre Bonvin 102 0.27 0.06 FXR-specific ligand-similarity based prediction ChemmineR Ligand-based
hekzj David Koes David Koes 102 0.28 0.06 crystals_bind_aff Smina, CNN Model Scoring Structure-based
hgqci Carlos Camacho Bentley Wingert 102 0.09 0.07 align_close Smina Structure-based
hj31e David Evans Matthew Baumgartner 102 0.37 0.05 lly_ic50_svm In-house QSAR script Ligand-based
hvjjb David Koes David Koes 102 0.31 0.06 orig_aff_aff Smina, CNN Model Scoring Structure-based
hxm7v Tom Kurtzman Steven Ramsey 102 0.07 0.06 Rocky Road Gist/Glide Sampl5 # Glide with GIST Solvent Displacement # High Density/High Energy functional Glide-SP, GIST scoring 2 Structure-based
jajar Xiaoqin Zou Xiaoqin Zou 102 0.11 0.07 ITScore_v2_TF ITScore_v2_TF Structure-based
jdr8n Xiaoqin Zou Xiaoqin Zou 102 0.15 0.06 MMGBSA MMGBSA Structure-based
jtsy2 Guowei Wei Duc Nguyen 102 0.12 0.07 RI-Score RI-Score Structure-based
li83b Max Totrov Maxim Totrov 102 0.25 0.05 ICM/APF 3D QSAR + MMGBSA Molsoft ICM Structure-based
ljdjm     102 0.28 0.06 glide_ensemble_docking Glide-XP Structure-based
mbbz2 Andrey Voronkov Andrey Voronkov 102 0.32 0.06 Vina-Smina method 2 Smina, Vinardo scoring function Structure-based
moii1 Guowei Wei Duc Nguyen 102 0.06 0.06 RI-Score RI-Score Structure-based
mtbxd Guowei Wei Duc Nguyen 102 0.05 0.07 RI-Score RI-Score Structure-based
n55eq Guowei Wei Duc Nguyen 102 0.19 0.06 RI-Score RI-Score Structure-based
naex2 David Evans Matthew Baumgartner 102 0.38 0.06 lly_ec50_svm In-house QSAR script Ligand-based
p2wkt Jamal Shamsara Jamal Shamsara 102 0.07 0.07 Maestro/ChemScore Chemscore Structure-based
p8rak Max Totrov Maxim Totrov 102 0.24 0.05 ICM/APF 3D QSAR + MMGBSA MMGBSA_modified Structure-based
pny4b Xiaoqin Zou Xiaoqin Zou 102 0.14 0.07 ITScore_TF ITScore_TF Structure-based
pr2fp Xiaoqin Zou Xiaoqin Zou 102 0.22 0.06 ITScore_v2 ITScore_v2 Structure-based
qcbm1     102 -0.07 0.06 Maestro/Omega/Posit/Xscore Xscore Structure-based
qokw3     102 0.23 0.06 xScore Xscore Structure-based
riyj0 David Koes David Koes 102 0.32 0.05 crystals_aff_aff Smina, CNN Model Scoring Structure-based
rjyhz Bogdan Iorga Bogdan Iorga 102 0.17 0.06 D3RGC2-Score-1 GoldScore, ChemScore, ChemPLP, ASP, lowestRMSDtoRefFragment Structure-based
rtqum Guowei Wei Duc Nguyen 102 0.12 0.06 RI-Score RI-Score Structure-based
rwmcz Alexander D MacKerell Jr. Sirish Lakkaraju 102 -0.33 0.06 SILCS-MC SILCS (Site Identification by Ligand Competitive Saturation) Structure-based
sb1dg Xiaoqin Zou Xiaoqin Zou 102 0.09 0.07 ITScore_v1 ITScore_v1 Structure-based
sge2j Charles L. Brooks III Xinqiang Ding 102 0.21 0.06 Autodock Vina scoring based on conformations from flexible CDOCKER. AutoDock Vina Structure-based
ska85     102 -0.30 0.06 Prime MMGBSA ranking for 102 set MMGBSA Structure-based
tbxzq Kam Y.J. Zhang Ashutosh Kumar 102 0.26 0.06 CDVS score Glide Structure-based
tgmx1 David Koes David Koes 102 -0.03 0.07 orig_aff_bind Smina, CNN Model Scoring Structure-based
uyp2k Xiaoqin Zou Xiaoqin Zou 102 0.01 0.07 ITScore_v1_TF ITScore_v1_TF Structure-based
v4uoy Pharmacueticals and Bioengineering Dept. Jonathan Bohmann 102 0.23 0.06 Rhodium HTS Rhodium HTS Structure-based
vbzci Steve Jones Oleksandr Yakovenko 102 0.14 0.05 LIE with bootstrapping LIE (Linear Interaction Energy Model) Structure-based
vovuk David Evans Matthew Baumgartner 102 0.33 0.05 align_close_mmgbsa MMGBSA Structure-based
vxvhq Stefano Moro Stefano Moro 102 0.19 0.06 MMS DockBench CrossDocking - MMGBSA Method MMGBSA Structure-based
w8p2f Guowei Wei Duc Nguyen 102 0.15 0.06 RI-Score RI-Score Structure-based
wfe3c David Koes David Koes 102 0.39 0.05 stage2_vina_score Vina Structure-based
x8jt0     102 0.23 0.06 eTOX ALLIES eTOX ALLIES Structure-based
xe4uo Carlos Camacho Bentley Wingert 102 -0.04 0.08 dock_cross_FXR34 Smina Structure-based
xkgbb David Koes David Koes 102 -0.07 0.07 orig_bind_bind Smina, CNN Model Scoring Structure-based
xv7qs Enrico Purisima Enrico Purisima 102 0.18 0.06 SIE Method 1 SIE (solvated interaction energy) Structure-based
y5gbl Tom Kurtzman Steven Ramsey 102 0.05 0.06 Rainbow Swirl Gist/Glide Dock # Glide with GIST Solvent Displacement # High Density/High Energy functional Glide-SP, GIST scoring 3 Structure-based