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 |