Free Energy Method Set 2 (Stage 1) -

Grand Challenge 2

Free Energy Set 2 (Stage 1) - Kendall's Tau

Free Energy Set 2 (Stage 1) - RMSEc

Submission ID Group/PI name Submitter Name Number of ligands Kendalls Tau Kendalls Tau Error RMSEc (kcal/mol) RMSEc Uncertainty Protocol Name from Protocol File List of Software Packages Used Full FE Method?
2efa1 Carlos Camacho Bentley Wingert 18 0.34 0.15 1.25 0.22 quasi-exact Quasi exact method Structure-based scoring
5nsef In silico Drug Design Master Olivier Bequignon 18 0.35 0.15 1.18 0.16 UCSF Chimera/MGLTools/AutoDock Vina/RDKIT/Knime Method 1 Vina Structure-based scoring
b5mvu     18 -0.11 0.17 1.61 0.20 Tscore/Maestro/GOLD In-house machine learning score Structure-based scoring
cut86     18 0.31 0.17 1.40 0.19 In_house_machine_learning_score/Maestro/GOLD In-house machine learning score Structure-based scoring
eg8rg In silico Drug Design Master doha naga 18 0.35 0.15 1.18 0.16 UCSF Chimera/MGLTools/AutoDock Vina/RDKIT/Knime Method 1 Vina Structure-based scoring
fxtpq Julien Michel Julien Michel 18 0.24 0.19 2.02 0.41 Expert opinion Visual Structure-based scoring
fyt14 Merck Yuan Hu 18 0.11 0.18 4.23 0.76 MMGBSA ranking from 20 MD replicates MMGBSA Structure-based scoring
ga5bt Nagamani Sukumar Pinaki Saha 18 0.07 0.19 3.55 0.76 MOE MOE Structure-based scoring
j507m Xiaoqin Zou Xiaoqin Zou 18 0.36 0.15 2.09 0.37 MMPBSA MMPBSA Structure-based scoring
qvnq5 Julien Michel Julien Michel 18 -0.14 0.19 4.07 0.73 alchemical free energy protocol with average network analysis FESetup, NetworkX Free energy
sndmm Mingyue Zheng Zhaoping Xiong 18 0.37 0.17 1.36 0.19 monte carlo free energy perturbation MCPro Free energy
ukb3f Zoe Cournia Christina Athanasiou 18 0.24 0.18 1.88 0.35 Free energy perturbation calculations FEP-Desmond, Visual Free energy
1t2p5 Rognan, Didier Didier ROGNAN 18 0.17 0.18 1.87 0.25 Surflex/GRIM Interaction Pattern Similarity/ HYDE (Protocol 2) Ichem-GRIM, HYDE Structure-based scoring
2o6iv Rognan, Didier Didier ROGNAN 18 0.29 0.14 2.04 0.39 Surflex/Grim/Hyde (Protocol 1) Ichem-GRIM, HYDE Structure-based scoring
2umsq Alexander D MacKerell Jr. Sirish Lakkaraju 18 -0.37 0.18 1.50 0.19 SILCS-MC SILCS (Site Identification by Ligand Competitive Saturation) Structure-based scoring
3qyiy Xiaoqin Zou Xiaoqin Zou 18 0.36 0.16 2.09 0.37 MMPBSA Amber-MMPBSA Structure-based scoring
4ynsp Rognan, Didier Didier ROGNAN 18 0.44 0.18 1.96 0.37 Surflex/GRIM Interaction Pattern Similarity/ HYDE (Protocol3) Ichem-GRIM, HYDE Structure-based scoring
6pf5g     18 0.20 0.19 1.61 0.28 glide_ensemble_docking Glide-XP Structure-based scoring
87x7c In silico Drug Design Master doha naga 18 0.35 0.15 1.18 0.16 UCSF Chimera/MGLTools/AutoDock Vina/RDKIT/CDK/Knime AutoDock Vina Structure-based scoring
aaveo David Evans Matthew Baumgartner 18 0.29 0.16 1.76 0.33 align_close Smina, Visual Structure-based scoring
c0l1t     18 0.31 0.17 1.40 0.19 In_house_machine_learning_score/Maestro/GOLD In-house machine learning score Structure-based scoring
cs2lm Stefano Moro Stefano Moro 18 0.28 0.16 2.21 0.35 MMS DockBench CrossDocking - MMGBSA Method 1 Amber-MMGBSA Structure-based scoring
cwip8 Alexander D MacKerell Jr. Sirish Lakkaraju 18 -0.34 0.19 1.69 0.24 SILCS-MC SILCS (Site Identification by Ligand Competitive Saturation) Structure-based scoring
dlvjf Alfonso T. Garcia-Sosa Alfonso T. Garcia-Sosa 18 -0.36 0.15 1.92 0.23 grandconsen_qpld_XP_SP_Vina_AD4 qpld, Glide-XP, Glide-SP, AutoDock Vina, AutoDock 4 Structure-based scoring
dnil6     18 -0.11 0.17 1.61 0.20 In_house_machine_learning_score/Maestro/GOLD In-house machine learning score Structure-based scoring
ec84y     18 0.19 0.20 1.79 0.32 xScore xScore Structure-based scoring
fzr1f Enrico Purisima Enrico Purisima 18 0.32 0.17 1.39 0.20 SIE Method 1 SIE (Solvated Interaction Energy) Structure-based scoring
g7q2q In silico Drug Design Master Olivier Bequignon 18 0.35 0.15 1.18 0.16 UCSF Chimera/MGLTools/AutoDock Vina/RDKIT/CDK/Knime AutoDock Vina Structure-based scoring
gzd7a David Evans Matthew Baumgartner 18 0.50 0.13 1.07 0.17 smina_ens Smina Structure-based scoring
k2um8 Alfonso T. Garcia-Sosa Alfonso T. Garcia-Sosa 18 -0.36 0.15 1.92 0.23 grandconsen_qpld_XP_SP_Vina_AD4 qpld, Glide-XP, Glide-SP, AutoDock Vina, AutoDock 4 Structure-based scoring
keum2 Nagamani Sukumar Pinaki Saha 18 0.07 0.19 3.55 0.77 MOE GBVI/WSA scoring Structure-based scoring
l8rmr Steve Jones Oleksandr Yakovenko 18 0.30 0.18 1.35 0.24 LIE LIE (Linear Interaction Energy Model) Structure-based scoring
lpcmd Mingyue Zheng Zhaoping Xiong 18 0.37 0.17 1.36 0.18 Glide xp Glide-XP Ligand-based scoring
mseke David Koes David Koes 18 0.28 0.19 1.49 0.28 vina Smina Structure-based scoring
o3nlu Mingyue Zheng Zhaoping Xiong 18 0.37 0.17 1.36 0.18 Glide xp Glide-XP Structure-based scoring
pcy26 Max Totrov Maxim Totrov 18 -0.08 0.19 1.69 0.25 ICM/APF 3D QSAR Molsoft ICM Structure-based scoring
pgbuh Charles L. Brooks III Xinqiang Ding 18 -0.17 0.16 2.30 0.56 Scoring using AutoDock Vina AutoDock Vina Structure-based scoring
tdbsk Alexander D MacKerell Jr. Sirish Lakkaraju 18 0.34 0.17 1.92 0.41 SILCS-MC SILCS (Site Identification by Ligand Competitive Saturation) Structure-based scoring
vskkl David R. Bevan Anne Brown 18 -0.31 0.15 3.90 0.67 AutoDock Vina AutoDock Vina Structure-based scoring
yprv4 Garland R. Marshall Flavio Ballante 18 0.35 0.18 1.36 0.27 FBRHGRM Method 1 AutoDock Vina, Clusterizer-DockAccessor Structure-based scoring