14qhp | Xiaoqin Zou | Xiaoqin Zou | 18 | 0.24 | 0.17 | 1.56 | 0.21 | MMPBSA | MMPBSA | Structure-based scoring |
2etlu | | | 18 | 0.11 | 0.15 | 7.72 | 1.03 | Prime MMGBSA ranking for 102 set | MMGBSA | Structure-based scoring |
2ytv8 | Bogdan Iorga | Bogdan Iorga | 18 | -0.15 | 0.23 | 4.37 | 1.35 | Alchemical Free Energy Calculation | Gromacs | Free energy |
4pnzi | Xiaoqin Zou | Xiaoqin Zou | 18 | 0.18 | 0.18 | 1.49 | 0.22 | MMGBSA | MMGBSA | Structure-based scoring |
67a3e | | | 18 | 0.53 | 0.15 | 73.50 | 8.07 | Total Energy | Total Energy | Structure-based scoring |
81n55 | | | 18 | 0.55 | 0.12 | 1.31 | 0.20 | free energy perturbation with schr_dinger fep/rest | Schrodinger-FEP | Free energy |
aau3q | | | 18 | -0.17 | 0.18 | 24.30 | 4.50 | QMMM ranking for FEP set | QMMM | Structure-based scoring |
adxx8 | Ulf Ryde, Alfonso Garcia-Sosa | Martin Olsson | 18 | 0.48 | 0.13 | 1.46 | 0.20 | amber pmemd free energy perturbation with charge correction | Amber | Free energy |
bdcdh | Merck | Yuan Hu | 18 | 0.24 | 0.22 | 3.27 | 0.76 | MMGBSA ranking from 20 MD replicates | MMGBSA | Structure-based scoring |
d8fcq | | | 18 | 0.37 | 0.16 | 2.56 | 0.48 | QMMM ranking for FEP set | QMMM | Structure-based scoring |
izhdb | Charles L. Brooks III | Xinqiang Ding | 18 | 0.28 | 0.17 | 1.61 | 0.28 | multi site lambda dynamics | CHARMM | Free energy |
jzrt5 | Julien Michel | Julien Michel | 18 | 0.37 | 0.14 | 1.45 | 0.23 | alchemical free energy protocol with average network analysis and mixed scaling of partial charges | FESetup, NetworkX | Free energy |
k32u2 | Carlos Camacho | Bentley Wingert | 18 | 0.18 | 0.18 | 1.47 | 0.17 | quasi-exact | Quasi-exact method | Structure-based scoring |
qt771 | Julien Michel | Julien Michel | 18 | -0.14 | 0.20 | 4.11 | 0.74 | alchemical free energy protocol with average network analysis | FESetup, NetworkX | Free energy |
rvm67 | Carlos Camacho | Bentley Wingert | 18 | 0.26 | 0.18 | 1.39 | 0.17 | quasi-exact | Quasi-exact method | Structure-based scoring |
szjdn | Merck | Yuan Hu | 18 | 0.28 | 0.17 | 3.58 | 0.90 | MMGBSA ranking from 20 MD replicates | MMGBSA | Structure-based scoring |
x2j7p | Zoe Cournia | Christina Athanasiou | 18 | 0.50 | 0.10 | 1.49 | 0.19 | Free energy perturbation calculations | Schrodinger-FEP | Free energy |
x7ib3 | | | 18 | 0.34 | 0.17 | 27.70 | 4.65 | IC50 conversion | SeeSAR/HYDE | Structure-based scoring |
xk67c | Steve Jones | Oleksandr Yakovenko | 18 | 0.62 | 0.12 | 0.94 | 0.15 | Jarzinsky umbrella sampling, fset0 | Jarzinsky umbrella sampling | Free energy |
0aggj | Guowei Wei | Duc Nguyen | 18 | 0.36 | 0.18 | 1.37 | 0.19 | RI-Score | RI-Score | Structure-based scoring |
22juj | Emilio Gallicchio | Rajat Kumar Pal | 18 | 0.25 | 0.14 | 2.32 | 0.40 | 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 | 18 | 0.01 | 0.16 | 2.40 | 0.38 | 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 | 18 | 0.24 | 0.17 | 1.40 | 0.17 | RI-Score | RI-Score | Structure-based scoring |
66nbk | Enrico Purisima | Enrico Purisima | 18 | 0.36 | 0.18 | 1.36 | 0.28 | SIE + FiSH | SIE (solvated interaction energy) with FISH solvation model | Structure-based scoring |
6mjkt | David Evans | Matthew Baumgartner | 18 | 0.45 | 0.14 | 1.26 | 0.17 | align_close_2 | Smina | Structure-based scoring |
6nrpf | David Koes | David Koes | 18 | 0.16 | 0.21 | 1.59 | 0.22 | stage2_vinardo_score | Vinardo Score | Structure-based scoring |
7wx7v | Alexander D MacKerell Jr. | Sirish Lakkaraju | 18 | 0.42 | 0.16 | 1.34 | 0.19 | SILCS-MC | SILCS (Site Identification by Ligand Competitive Saturation) | Structure-based scoring |
86ozh | Guowei Wei | Duc Nguyen | 18 | 0.35 | 0.16 | 1.30 | 0.17 | RI-Score | RI-Score | Structure-based scoring |
bw4pj | Guowei Wei | Duc Nguyen | 18 | 0.09 | 0.16 | 1.46 | 0.20 | RI-Score | RI-Score | Structure-based scoring |
erdfw | Xiaoqin Zou | Xiaoqin Zou | 18 | 0.24 | 0.17 | 1.56 | 0.21 | MMPBSA | MMPBSA | Structure-based scoring |
fww4f | Garland R. Marshall | Flavio Ballante | 18 | 0.43 | 0.18 | 1.23 | 0.20 | FBRHGRM Method 2 | AutoDock Vina, Clusterizer & DockAccessor | Structure-based scoring |
g4bd3 | Andrey Voronkov | Andrey Voronkov | 18 | 0.41 | 0.15 | 1.24 | 0.19 | Vina-Smina method 1 | Smina, dkoes scoring function | Structure-based scoring |
gia3u | Alexander D MacKerell Jr. | Sirish Lakkaraju | 18 | -0.25 | 0.19 | 1.53 | 0.19 | SILCS-MC | SILCS (Site Identification by Ligand Competitive Saturation) | Structure-based scoring |
hj31e | David Evans | Matthew Baumgartner | 18 | -0.56 | 0.17 | 1.55 | 0.20 | lly_ic50_svm | In-house QSAR script | Ligand-based scoring |
jdr8n | Xiaoqin Zou | Xiaoqin Zou | 18 | 0.18 | 0.18 | 1.49 | 0.22 | MMGBSA | MMGBSA | Structure-based scoring |
jtsy2 | Guowei Wei | Duc Nguyen | 18 | 0.13 | 0.18 | 1.49 | 0.20 | RI-Score | RI-Score | Structure-based scoring |
li83b | Max Totrov | Maxim Totrov | 18 | 0.40 | 0.14 | 1.22 | 0.17 | ICM/APF 3D QSAR + MMGBSA | Molsoft ICM | Structure-based scoring |
ljdjm | | | 18 | 0.53 | 0.12 | 1.10 | 0.16 | glide_ensemble_docking | Glide-XP | Structure-based scoring |
mbbz2 | Andrey Voronkov | Andrey Voronkov | 18 | 0.28 | 0.14 | 1.67 | 0.22 | Vina-Smina method 2 | Smina, Vinardo scoring function | Structure-based scoring |
moii1 | Guowei Wei | Duc Nguyen | 18 | 0.09 | 0.16 | 1.48 | 0.19 | RI-Score | RI-Score | Structure-based scoring |
mtbxd | Guowei Wei | Duc Nguyen | 18 | 0.40 | 0.16 | 1.34 | 0.19 | RI-Score | RI-Score | Structure-based scoring |
n55eq | Guowei Wei | Duc Nguyen | 18 | 0.28 | 0.18 | 1.37 | 0.17 | RI-Score | RI-Score | Structure-based scoring |
p8rak | Max Totrov | Maxim Totrov | 18 | 0.40 | 0.14 | 1.22 | 0.17 | ICM/APF 3D QSAR + MMGBSA | MMGBSA_modified | Structure-based scoring |
rtqum | Guowei Wei | Duc Nguyen | 18 | 0.44 | 0.14 | 1.29 | 0.17 | RI-Score | RI-Score | Structure-based scoring |
rwmcz | Alexander D MacKerell Jr. | Sirish Lakkaraju | 18 | 0.14 | 0.17 | 1.48 | 0.19 | SILCS-MC | SILCS (Site Identification by Ligand Competitive Saturation) | Structure-based scoring |
sge2j | Charles L. Brooks III | Xinqiang Ding | 18 | 0.44 | 0.14 | 1.34 | 0.22 | Autodock Vina scoring based on conformations from flexible CDOCKER. | AutoDock Vina | Structure-based scoring |
ska85 | | | 18 | 0.00 | 0.19 | 14.04 | 2.34 | Prime MMGBSA ranking for 102 set | MMGBSA | Structure-based scoring |
vbzci | Steve Jones | Oleksandr Yakovenko | 18 | 0.32 | 0.17 | 1.18 | 0.15 | LIE with bootstrapping | LIE (Linear Interaction Energy Model) | Structure-based scoring |
vovuk | David Evans | Matthew Baumgartner | 18 | 0.45 | 0.14 | 13.45 | 1.72 | align_close_mmgbsa | MMGBSA | Structure-based scoring |
vxvhq | Stefano Moro | Stefano Moro | 18 | 0.30 | 0.16 | 2.50 | 0.37 | MMS DockBench CrossDocking - MMGBSA Method | MMGBSA | Structure-based scoring |
w8p2f | Guowei Wei | Duc Nguyen | 18 | 0.29 | 0.16 | 1.39 | 0.18 | RI-Score | RI-Score | Structure-based scoring |
wfe3c | David Koes | David Koes | 18 | 0.24 | 0.20 | 1.65 | 0.30 | stage2_vina_score | Vina | Structure-based scoring |
xv7qs | Enrico Purisima | Enrico Purisima | 18 | 0.17 | 0.18 | 1.44 | 0.23 | SIE Method 1 | SIE (solvated interaction energy) | Structure-based scoring |