07tpe | Julien Michel | Julien Michel | 15 | 0.04 | 0.18 | 3.76 | 1.40 | alchemical free energy protocol with average network analysis | FESetup, NetworkX | Free energy |
2612s | Ulf Ryde, Alfonso Garcia-Sosa | Martin Olsson | 15 | 0.02 | 0.20 | 1.51 | 0.29 | amber pmemd free energy perturbation with charge correction | Amber | Free energy |
3idpo | Carlos Camacho | Bentley Wingert | 15 | 0.14 | 0.20 | 0.95 | 0.16 | quasi-exact | Quasi-exact method | Structure-based scoring |
b2xt3 | Merck | Yuan Hu | 15 | 0.14 | 0.20 | 4.99 | 0.74 | MMGBSA ranking from 20 MD replicates | MMGBSA | Structure-based scoring |
bqhi0 | Xiaoqin Zou | Xiaoqin Zou | 15 | 0.15 | 0.20 | 0.96 | 0.13 | MMGBSA | MMGBSA | Structure-based scoring |
ck8kc | | | 15 | 0.00 | 0.21 | 1.48 | 0.27 | free energy perturbation with schrê_dinger fep/rest | Schrodinger-FEP | Free energy |
e2nsc | | | 15 | 0.08 | 0.19 | 6.51 | 0.95 | Prime MMGBSA ranking for 102 set | MMGBSA | Structure-based scoring |
eexcx | Wei Yang | Wei Yang | 15 | 0.06 | 0.19 | 2.24 | 0.59 | Orthogonal Space Sampling Based Free Energy Perturbation | CHARMM | Free energy |
eta0e | | | 15 | 0.31 | 0.17 | 6.93 | 1.81 | QMMM ranking for FEP set | QMMM | Structure-based scoring |
g18vf | Merck | Yuan Hu | 15 | 0.08 | 0.16 | 5.70 | 0.93 | MMGBSA ranking from 20 MD replicates | MMGBSA | Structure-based scoring |
gzx7q | | | 15 | 0.12 | 0.19 | 11.10 | 4.65 | QMMM ranking for FEP set | QMMM | Structure-based scoring |
inspj | Julien Michel | Julien Michel | 15 | 0.12 | 0.13 | 2.39 | 0.42 | alchemical free energy protocol with average network analysis | FESetup, NetworkX | Free energy |
lh0zq | Wei Yang | Wei Yang | 15 | -0.14 | 0.21 | 1.86 | 0.37 | Orthogonal Space Sampling Based Free Energy Perturbation | CHARMM | Free energy |
pyxiv | Zoe Cournia | Christina Athanasiou | 15 | 0.17 | 0.19 | 1.52 | 0.25 | Free energy perturbation calculations | Schrodinger-FEP | Free energy |
qpv1a | Xiaoqin Zou | Xiaoqin Zou | 15 | 0.06 | 0.20 | 1.29 | 0.26 | MMPBSA | MMPBSA | Structure-based scoring |
t7htp | | | 15 | -0.12 | 0.20 | 99.70 | 26.60 | Total Energy | Total Energy | Structure-based scoring |
veadz | | | 15 | -0.06 | 0.23 | 18.20 | 2.55 | IC50 conversion | SeeSAR/HYDE | Structure-based scoring |
zkx4x | Charles L. Brooks III | Xinqiang Ding | 15 | -0.04 | 0.19 | 2.00 | 0.34 | multi site lambda dynamics | CHARMM | Free energy |
0aggj | Guowei Wei | Duc Nguyen | 15 | 0.31 | 0.18 | 0.72 | 0.21 | RI-Score | RI-Score | Structure-based scoring |
22juj | Emilio Gallicchio | Rajat Kumar Pal | 15 | -0.01 | 0.24 | 2.21 | 0.29 | 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 scoring |
327r0 | Emilio Gallicchio | Rajat Kumar Pal | 15 | -0.02 | 0.24 | 1.96 | 0.27 | BEDAM/OPLS2005/AGBNP2 # Binding Energy Distribution and Analysis Method # Analytic Generalized Born Non-Polar Model | BEDAM (Binding Energy Distribution Analysis Method) | Structure-based scoring |
4rbjk | Guowei Wei | Duc Nguyen | 15 | 0.41 | 0.18 | 0.66 | 0.21 | RI-Score | RI-Score | Structure-based scoring |
66nbk | Enrico Purisima | Enrico Purisima | 15 | 0.02 | 0.19 | 1.47 | 0.28 | SIE + FiSH | SIE (solvated interaction energy) with FISH solvation model | Structure-based scoring |
6mjkt | David Evans | Matthew Baumgartner | 15 | 0.15 | 0.20 | 1.24 | 0.16 | align_close_2 | Smina | Structure-based scoring |
6nrpf | David Koes | David Koes | 15 | 0.19 | 0.24 | 1.03 | 0.18 | stage2_vinardo_score | Vinardo Score | Structure-based scoring |
7wx7v | Alexander D MacKerell Jr. | Sirish Lakkaraju | 15 | 0.19 | 0.17 | 2.09 | 0.38 | SILCS-MC | SILCS (Site Identification by Ligand Competitive Saturation) | Structure-based scoring |
86ozh | Guowei Wei | Duc Nguyen | 15 | 0.19 | 0.19 | 0.75 | 0.23 | RI-Score | RI-Score | Structure-based scoring |
bw4pj | Guowei Wei | Duc Nguyen | 15 | 0.34 | 0.18 | 0.67 | 0.21 | RI-Score | RI-Score | Structure-based scoring |
erdfw | Xiaoqin Zou | Xiaoqin Zou | 15 | 0.06 | 0.20 | 1.29 | 0.26 | MMPBSA | MMPBSA | Structure-based scoring |
fww4f | Garland R. Marshall | Flavio Ballante | 15 | -0.30 | 0.22 | 1.09 | 0.33 | FBRHGRM Method 2 | AutoDock Vina, Clusterizer & DockAccessor | Structure-based scoring |
g4bd3 | Andrey Voronkov | Andrey Voronkov | 15 | -0.06 | 0.22 | 1.59 | 0.24 | Vina-Smina method 1 | Smina, dkoes scoring function | Structure-based scoring |
gia3u | Alexander D MacKerell Jr. | Sirish Lakkaraju | 15 | 0.13 | 0.20 | 0.74 | 0.23 | SILCS-MC | SILCS (Site Identification by Ligand Competitive Saturation) | Structure-based scoring |
hj31e | David Evans | Matthew Baumgartner | 15 | -0.25 | 0.19 | 0.72 | 0.21 | lly_ic50_svm | In-house QSAR script | Ligand-based scoring |
jdr8n | Xiaoqin Zou | Xiaoqin Zou | 15 | 0.15 | 0.20 | 0.96 | 0.13 | MMGBSA | MMGBSA | Structure-based scoring |
jtsy2 | Guowei Wei | Duc Nguyen | 15 | 0.32 | 0.19 | 0.69 | 0.20 | RI-Score | RI-Score | Structure-based scoring |
li83b | Max Totrov | Maxim Totrov | 15 | 0.25 | 0.20 | 0.57 | 0.14 | ICM/APF 3D QSAR + MMGBSA | Molsoft ICM | Structure-based scoring |
ljdjm | | | 15 | -0.15 | 0.19 | 1.15 | 0.24 | glide_ensemble_docking | Glide-XP | Structure-based scoring |
mbbz2 | Andrey Voronkov | Andrey Voronkov | 15 | -0.08 | 0.16 | 3.04 | 0.83 | Vina-Smina method 2 | Smina, Vinardo scoring function | Structure-based scoring |
moii1 | Guowei Wei | Duc Nguyen | 15 | 0.15 | 0.20 | 0.68 | 0.19 | RI-Score | RI-Score | Structure-based scoring |
mtbxd | Guowei Wei | Duc Nguyen | 15 | -0.06 | 0.19 | 0.77 | 0.23 | RI-Score | RI-Score | Structure-based scoring |
n55eq | Guowei Wei | Duc Nguyen | 15 | 0.33 | 0.18 | 0.74 | 0.23 | RI-Score | RI-Score | Structure-based scoring |
p8rak | Max Totrov | Maxim Totrov | 15 | 0.25 | 0.20 | 0.57 | 0.14 | ICM/APF 3D QSAR + MMGBSA | MMGBSA_modified | Structure-based scoring |
rtqum | Guowei Wei | Duc Nguyen | 15 | 0.25 | 0.20 | 0.71 | 0.25 | RI-Score | RI-Score | Structure-based scoring |
rwmcz | Alexander D MacKerell Jr. | Sirish Lakkaraju | 15 | 0.14 | 0.20 | 0.68 | 0.22 | SILCS-MC | SILCS (Site Identification by Ligand Competitive Saturation) | Structure-based scoring |
sge2j | Charles L. Brooks III | Xinqiang Ding | 15 | 0.06 | 0.20 | 0.96 | 0.28 | Autodock Vina scoring based on conformations from flexible CDOCKER. | AutoDock Vina | Structure-based scoring |
ska85 | | | 15 | -0.02 | 0.21 | 14.32 | 1.91 | Prime MMGBSA ranking for 102 set | MMGBSA | Structure-based scoring |
vbzci | Steve Jones | Oleksandr Yakovenko | 15 | 0.09 | 0.18 | 0.81 | 0.23 | LIE with bootstrapping | LIE (Linear Interaction Energy Model) | Structure-based scoring |
vovuk | David Evans | Matthew Baumgartner | 15 | -0.14 | 0.25 | 10.72 | 1.81 | align_close_mmgbsa | MMGBSA | Structure-based scoring |
vxvhq | Stefano Moro | Stefano Moro | 15 | 0.21 | 0.20 | 6.24 | 1.31 | MMS DockBench CrossDocking - MMGBSA Method | MMGBSA | Structure-based scoring |
w8p2f | Guowei Wei | Duc Nguyen | 15 | 0.15 | 0.20 | 0.72 | 0.23 | RI-Score | RI-Score | Structure-based scoring |
wfe3c | David Koes | David Koes | 15 | 0.17 | 0.23 | 0.69 | 0.13 | stage2_vina_score | Vina | Structure-based scoring |
xv7qs | Enrico Purisima | Enrico Purisima | 15 | 0.04 | 0.18 | 0.86 | 0.15 | SIE Method 1 | SIE (solvated interaction energy) | Structure-based scoring |