Scoring Method (Stage 1) - Kendall's Tau

Grand Challenge 2

Affinity Ranking (Stage 1) - 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
0kg1e Carlos Camacho Bentley Wingert 102 0.42 0.05 min_cross Smina structure-based
1t2p5 Rognan, Didier Didier ROGNAN 102 0.35 0.06 Surflex/GRIM Interaction Pattern Similarity/ HYDE (Protocol 2) Ichem-GRIM, HYDE structure-based
1un0y David Koes David Koes 102 0.28 0.05 cnn_combined gnina_cnn structure-based
2o6iv Rognan, Didier Didier ROGNAN 102 0.38 0.06 Surflex/Grim/Hyde (Protocol 1) Ichem-GRIM, HYDE structure-based
2umsq Alexander D MacKerell Jr. Sirish Lakkaraju 102 -0.30 0.06 SILCS-MC SILCS (Site Identification by Ligand Competitive Saturation) structure-based
33a8g Xiaoqin Zou Xiaoqin Zou 102 0.28 0.06 ITScore_v2 ITScore_v2 structure-based
3qyiy Xiaoqin Zou Xiaoqin Zou 102 0.36 0.05 MMPBSA Amber-MMPBSA structure-based
4ivv5 Xiaoqin Zou Xiaoqin Zou 102 0.28 0.06 ITScore_v2_TF ITScore_v2_TF structure-based
4ynsp Rognan, Didier Didier ROGNAN 102 0.44 0.06 Surflex/GRIM Interaction Pattern Similarity/ HYDE (Protocol3) Ichem-GRIM, HYDE structure-based
5f688 David Koes David Koes 102 0.35 0.05 cnn_csar_fxr gnina_cnn structure-based
5nim5 Carlos Camacho Bentley Wingert 102 0.08 0.05 align_cross Smina structure-based
6fzf6 Alexandre Bonvin Alexandre Bonvin 102 0.27 0.06 HADDOCK2.2 protein-ligand protocol HADDOCK2.2 web server structure-based
6pcik Ho Leung Ng Ho Leung Ng 102 0.43 0.05 ERF-DOCK idock-RF-v3, visual structure-based
6pf5g     102 0.31 0.06 glide_ensemble_docking Glide-XP structure-based
87x7c In silico Drug Design Master doha naga 102 0.45 0.05 UCSF Chimera/MGLTools/AutoDock Vina/RDKIT/CDK/Knime AutoDock Vina structure-based
a2w8d Carlos Camacho Bentley Wingert 102 0.15 0.07 dock_cross_1OSV Smina structure-based
aaveo David Evans Matthew Baumgartner 102 0.40 0.05 align_close Smina, Visual structure-based
bhtq4 Xiaoqin Zou Xiaoqin Zou 102 -0.04 0.06 ITScore_v1_TF ITScore_v1_TF structure-based
bwdnh David Koes David Koes 102 0.28 0.06 cnn_csar gnina_cnn structure-based
c0l1t     102 -0.03 0.07 In_house_machine_learning_score/Maestro/GOLD In-house machine learning score structure-based
c20xb Xiaoqin Zou Xiaoqin Zou 102 0.30 0.06 ITScore_TF ITScore_TF structure-based
cs2lm Stefano Moro Stefano Moro 102 -0.09 0.06 MMS DockBench CrossDocking - MMGBSA Method 1 Amber-MMGBSA structure-based
cwip8 Alexander D MacKerell Jr. Sirish Lakkaraju 102 -0.01 0.07 SILCS-MC SILCS (Site Identification by Ligand Competitive Saturation) structure-based
dlvjf Alfonso T. Garcia-Sosa Alfonso T. Garcia-Sosa 102 0.26 0.06 grandconsen_qpld_XP_SP_Vina_AD4 qpld, Glide-XP, Glide-SP, AutoDock Vina, AutoDock 4 structure-based
dnil6     102 0.07 0.06 In_house_machine_learning_score/Maestro/GOLD In-house machine learning score structure-based
ec84y     102 0.34 0.06 xScore xScore structure-based
f30wc     102 0.35 0.06 Smina/RF-Score-VS v3 RF-Score-VS, Smina structure-based
f48cf Carlos Camacho Bentley Wingert 102 0.37 0.05 dock_cross_3OLF Smina structure-based
fvfe7 Xiaoqin Zou Xiaoqin Zou 102 0.19 0.06 ITScore_v1 ITScore_v1 structure-based
fzr1f Enrico Purisima Enrico Purisima 102 0.30 0.05 SIE Method 1 SIE (Solvated Interaction Energy) structure-based
g7q2q In silico Drug Design Master Olivier Bequignon 102 0.45 0.05 UCSF Chimera/MGLTools/AutoDock Vina/RDKIT/CDK/Knime AutoDock Vina structure-based
gzd7a David Evans Matthew Baumgartner 102 0.43 0.05 smina_ens Smina structure-based
h1on0 Xiaoqin Zou Xiaoqin Zou 102 0.13 0.07 ITScore_v1 ITScore_v1 structure-based
h2w3q     102 0.34 0.06 ProPKA/Obabel/VINA/AutoDock/SeeSAR Method 1 SeeSAR structure-based
jr0oc Stefano Moro Stefano Moro 102 -0.40 0.06 MMS CrossDocking - Protein APO (PAPO) Method 2 Gold structure-based
k2um8 Alfonso T. Garcia-Sosa Alfonso T. Garcia-Sosa 102 0.26 0.06 grandconsen_qpld_XP_SP_Vina_AD4 qpld, Glide-XP, Glide-SP, AutoDock Vina, AutoDock 4 structure-based
keum2 Nagamani Sukumar Pinaki Saha 102 -0.11 0.06 MOE GBVI/WSA scoring structure-based
kz0dz Garland R. Marshall Flavio Ballante 102 0.20 0.07 FBRHGRM Method 1 3D QSAutogrid/R ligand-based
l0xpi Max Totrov Maxim Totrov 102 0.30 0.06 ICM/APF 3D QSAR Molsoft ICM structure-based
l8rmr Steve Jones Oleksandr Yakovenko 102 0.14 0.06 LIE LIE (Linear Interaction Energy Model) structure-based
lpcmd Mingyue Zheng Zhaoping Xiong 102 0.18 0.07 Glide xp Glide-XP ligand-based
mf3fc Bogdan Iorga Bogdan Iorga 102 0.13 0.06 D3RGC2-Score-1 GoldScore, ChemScore, ChemPLP, ASP structure-based
mseke David Koes David Koes 102 0.33 0.05 vina Smina structure-based
mzwwt Xiaoqin Zou Xiaoqin Zou 102 0.25 0.06 ITScore_v2 ITScore_v2 structure-based
nvoyn     102 0.36 0.06 Smina/RF-Score-VS v2 RF-Score-VS, Smina structure-based
o3nlu Mingyue Zheng Zhaoping Xiong 102 0.18 0.07 Glide xp Glide-XP structure-based
pcy26 Max Totrov Maxim Totrov 102 0.24 0.06 ICM/APF 3D QSAR Molsoft ICM structure-based
pgbuh Charles L. Brooks III Xinqiang Ding 102 0.28 0.06 Scoring using AutoDock Vina AutoDock Vina structure-based
q76s3 Xiaoqin Zou Xiaoqin Zou 102 0.27 0.06 ITScore_v1_TF ITScore_v1_TF structure-based
r885q Xiaoqin Zou Xiaoqin Zou 102 0.10 0.07 ITScore_v2_TF ITScore_v2_TF structure-based
sn46i Bogdan Iorga Bogdan Iorga 102 0.07 0.06 D3RGC2-Score-2 GoldScore, ChemScore, ChemPLP, ASP, RMSD similarity to reference fragment structure-based
tdbsk Alexander D MacKerell Jr. Sirish Lakkaraju 102 -0.05 0.06 SILCS-MC SILCS (Site Identification by Ligand Competitive Saturation) structure-based
ttgw7 Kam Y.J. Zhang Ashutosh Kumar 102 0.41 0.05 CDVS score Glide structure-based
ukdfw Carlos Camacho Bentley Wingert 102 0.30 0.06 dock_cross_benz Smina structure-based
vskkl David R. Bevan Anne Brown 102 0.07 0.07 AutoDock Vina AutoDock Vina structure-based
vu0d0 Xiaoqin Zou Xiaoqin Zou 102 0.02 0.06 ITScore_TF ITScore_TF structure-based
yprv4 Garland R. Marshall Flavio Ballante 102 0.28 0.06 FBRHGRM Method 1 AutoDock Vina, Clusterizer-DockAccessor structure-based