Legend
△ - Structure Based; ◯ - Ligand Based
Gray Fill - Manual Intervention
Orange Outline - Machine Learning
Legend
△ - Structure Based; ◯ - Ligand Based
Gray Fill - Manual Intervention
Orange Outline - Machine Learning
Receipt ID | Submitter Name | PI/Group Name | Number of Ligands | Kendall's τ | Kendall's τ Error | Spearman's ρ | Spearman's ρ Error | Method Name | Software | Method Type |
---|---|---|---|---|---|---|---|---|---|---|
u867k | Thomas Evangelidis | Thomas evangelidis | 154 | 0.21 | 0.05 | 0.3 | 0.08 | deepscaffopt_fcfpl_ecfpl_2dpp_nolossweights | deepscaffopt | ligand_based_scoring |
zcwfq | Thomas Evangelidis | Thomas evangelidis | 154 | 0.21 | 0.05 | 0.31 | 0.08 | deepscaffopt_onlyecfpl_nolossweights | deepscaffopt | ligand_based_scoring |
cqnrg | Thomas Evangelidis | Thomas evangelidis | 154 | 0.16 | 0.06 | 0.23 | 0.08 | deepscaffopt_onlyfcfpl_nolossweights | deepscaffopt | ligand_based_scoring |
8dsky | 154 | 0.22 | 0.06 | 0.32 | 0.08 | qsar_machine_learning | python/scikit-learn/rdkit/mordred/pandas/numpy/matplotlib | ligand_based_scoring | ||
zanor | Alexandre Bonvin | Alexandre bonvin | 154 | 0.2 | 0.05 | 0.29 | 0.08 | bace-1 specific ligand-similarity based prediction | chemminer, libsvm 3.21 | ligand_based_scoring |
py7r6 | Thomas Evangelidis | Thomas evangelidis | 154 | 0.13 | 0.06 | 0.19 | 0.08 | deepscaffopt_only2dpp_nolossweights | deepscaffopt | ligand_based_scoring |
b84mj | Paul Francoeur | David koes | 154 | 0.05 | 0.06 | 0.07 | 0.08 | aligned cnn | rdkit/gnina/smina | structure_based_scoring |
tf236 | Manon Rͩau | Matthieu montes | 154 | 0.05 | 0.06 | 0.06 | 0.08 | vina_rdock | icon/chemaxon/mgltools/autodock vina/rdock | structure_based_scoring |
i88wa | Maria Kadukova | Sergei grudinin | 154 | 0.12 | 0.06 | 0.18 | 0.08 | multiple initial conformations re-scored with convex-pl. | autodock vina with in-house modifications (convex-pl as a scoring function), rdkit 2018, scipy, pymol 1.8.4, unreleased version of convex-pl scoring function | structure_based_scoring |
wia0t | Hahnbeom Park | Institute for protein design | 154 | 0.29 | 0.05 | 0.41 | 0.07 | rosettagadockranking1 | rosetta (pre-release version, git hash fc616bc278565f41a234093f1dee53b196432524)/corina classic, webserver version/openbabel-2.4.1/antechamber-17.3 | structure_based_scoring |
pupet | Duc Nguyen | Guo-wei wei | 154 | 0.18 | 0.05 | 0.27 | 0.08 | deep-learning-package-d | ag/dg/tdl-bp/schrodinger | structure_based_scoring |
0cz3i | Xianjin Xu | Xiaoqin zou | 154 | 0.16 | 0.05 | 0.23 | 0.08 | itscore2 | itscore | structure_based_scoring |
utgv6 | Stefano Forli | Stefano forli | 154 | 0.2 | 0.06 | 0.3 | 0.08 | mm-gbsa | amber18,mmpbsa.py(amber16) | structure_based_scoring |
jvbjy | Menglun/duc Wang/nguyen | Guo-wei wei | 154 | 0.24 | 0.05 | 0.35 | 0.07 | deep-learning-package-mlc | ag/dg/tdl-bp/schrodinger | structure_based_scoring |
fgths | 154 | -0.04 | 0.06 | -0.05 | 0.08 | drugitt docking protocol | in-house | structure_based_scoring | ||
0fkx5 | Xianjin Xu | Xiaoqin zou | 154 | -0.05 | 0.06 | -0.06 | 0.08 | cnnscore-bace | tensorflow | structure_based_scoring |
tjny7 | Kaifu/duc Gao/nguyen | Guo-wei wei | 154 | 0.3 | 0.05 | 0.43 | 0.07 | deep-learning-package-dc | ag/dg/tdl-bp/schrodinger | structure_based_scoring |
n4p8a | Jonathan Bohmann | Medicinal and process chemistry | 154 | 0.09 | 0.06 | 0.13 | 0.08 | rhodium hts | openbabel 2.3.90 rhodium ver. 6.25 | structure_based_scoring |
cq7ug | Stefano Forli | Stefano forli | 154 | 0.19 | 0.06 | 0.27 | 0.08 | autodock42_energy | openclautodock/autodock4.2 | structure_based_scoring |
zcngp | Manon Rͩau | Matthieu montes | 154 | 0.15 | 0.06 | 0.21 | 0.08 | vina_adt | icon/chemaxon/mgltools/autodock vina/autodock 4.2 | structure_based_scoring |
ycdh7 | Ye Zou | Ho-leung ng | 154 | 0.18 | 0.06 | 0.26 | 0.08 | rf-score v3 | yasara/open drug discovery toolkit | structure_based_scoring |
rnbjh | Bo Wang | Ho-leung ng | 154 | 0.3 | 0.05 | 0.43 | 0.07 | vichmlp | smina/data-warrior4.7.2/pycharmce4.5/sklearn | structure_based_scoring |
p280k | Ye Zou | Ho-leung ng | 154 | 0.16 | 0.06 | 0.23 | 0.08 | nnscore | yasara/open drug discovery toolkit | structure_based_scoring |
hfxsa | Lͩa/sukanya El khoury/sasmal | David l. mobley | 154 | 0.05 | 0.05 | 0.07 | 0.08 | chimera/omega/hybrid/mm-pbsa | chimera, omega 3.0.8/hybrid 3.2.0.2/mm-pbsa/amber16 | structure_based_scoring |
z3uni | Alejandro Varela rial | Gianni de fabritiis | 154 | 0.39 | 0.05 | 0.54 | 0.07 | skeledock kdeep | htmd1.13.8/rdkit2018.03.4/kdeep | structure_based_scoring |
u7r6y | Maria Kadukova | Sergei grudinin | 154 | 0.12 | 0.06 | 0.19 | 0.08 | multiple initial conformations re-scored with convex-pl with a regression-based correction by ligand flexibility. | autodock vina with in-house modifications (convex-pl as a scoring function), rdkit 2018, scipy, pymol 1.8.4, unreleased version of convex-pl scoring function | structure_based_scoring |
pxhuz | Lͩa/sukanya El khoury/sasmal | David l. mobley | 154 | 0.14 | 0.06 | 0.21 | 0.08 | chimera/omega/hybrid/mm-gbsa | chimera/omega 3.0.8/hybrid 3.2.0.2/mm-gbsa/amber16 | structure_based_scoring |
x0qtn | Bogdan Iorga | Bogdan iorga | 154 | 0.33 | 0.05 | 0.48 | 0.07 | d3r-gc4-score-bestpose-phase-1a | cactvs chemoinformatics toolkit v3.433/schr_dinger suite 2018-1/corina v3.60/ucsf chimera v1.10.2/gold v5.2 | structure_based_scoring |
jjbys | Paul Francoeur | David koes | 154 | 0.3 | 0.05 | 0.44 | 0.07 | blind autodock vina | rdkit/gnina/smina | structure_based_scoring |
k250i | Paul Francoeur | David koes | 154 | 0.18 | 0.05 | 0.27 | 0.08 | aligned autodock vina | rdkit/gnina/smina | structure_based_scoring |
aadjz | Kaifu/duc Gao/nguyen | Guo-wei wei | 154 | 0.15 | 0.05 | 0.22 | 0.08 | deep-learning-package-d | ag/dg/tdl-bp/schrodinger | structure_based_scoring |
6jyjp | Chao Yang | Yingkai zhang | 154 | 0.18 | 0.06 | 0.25 | 0.08 | deltavinafragxgb_b | chimera(version 1.10.2)/xgboost(version 0.80)/rdkit(version 2018.03.2)/python(version 3.6.3)/msms(version 2.6.1)/mgltools(version 1.5.6)/openbabel(version 2.4.1)/autodock vina(version 1.1.2) | structure_based_scoring |
xhiji | Hahnbeom Park | Institute for protein design | 154 | 0.01 | 0.06 | 0.02 | 0.09 | rosettagadockranking2 | rosetta (pre-release version, git hash fc616bc278565f41a234093f1dee53b196432524)/corina classic, webserver version/openbabel-2.4.1/antechamber-17.3 | structure_based_scoring |
dxji8 | Duc Nguyen | Guo-wei wei | 154 | 0.19 | 0.05 | 0.28 | 0.08 | deep-learning-package-d | ag/dg/tdl-bp/schrodinger | structure_based_scoring |
kzsv5 | Maria Kadukova | Sergei grudinin | 154 | 0.12 | 0.06 | 0.18 | 0.08 | multiple initial conformations re-scored with convex-pl with a regression-based correction by ligand flexibility 2. | autodock vina with in-house modifications (convex-pl as a scoring function), rdkit 2018, scipy, pymol 1.8.4, unreleased version of convex-pl scoring function | structure_based_scoring |
dzyxt | Maria Kadukova | Sergei grudinin | 154 | 0.13 | 0.06 | 0.19 | 0.08 | multiple initial conformations re-scored with convex-pl with a regression-based correction by ligand flexibility 2. | autodock vina with in-house modifications (convex-pl as a scoring function), rdkit 2018, scipy, pymol 1.8.4, unreleased version of convex-pl scoring function | structure_based_scoring |
5rdda | Polo Lam | Max totrov | 154 | 0.18 | 0.06 | 0.26 | 0.08 | icm dock - apf 3d qsar | molsoft icm 3.8-7b | structure_based_scoring |
3iqgq | Menglun/duc Wang/nguyen | Guo-wei wei | 154 | 0.23 | 0.05 | 0.34 | 0.07 | deep-learning-package-mlcl | ag/dg/tdl-bp/schrodinger | structure_based_scoring |
q6mvt | Maria Kadukova | Sergei grudinin | 154 | 0.11 | 0.06 | 0.16 | 0.08 | multiple initial conformations re-scored with convex-pl with regression-based corrections of entropic and enthalpic contributions. | autodock vina with in-house modifications (convex-pl as a scoring function), rdkit 2018, scipy, pymol 1.8.4, unreleased version of convex-pl scoring function | structure_based_scoring |
auoh3 | Paul Francoeur | David koes | 154 | -0.1 | 0.06 | -0.15 | 0.08 | blind cnn | rdkit/gnina/smina | structure_based_scoring |
ich8p | Duc Nguyen | Guo-wei wei | 154 | 0.22 | 0.05 | 0.32 | 0.08 | deep-learning-package-d | ag/dg/tdl-bp/schrodinger | structure_based_scoring |
nneeb | Manon Rͩau | Matthieu montes | 154 | 0.08 | 0.06 | 0.11 | 0.08 | vina_rdock_solv | icon/chemaxon/mgltools/autodock vina/rdock_solv | structure_based_scoring |
pngkk | Bentley Wingert | Carlos camacho | 154 | 0.1 | 0.06 | 0.15 | 0.08 | dock close | openbabel 2.3.2 maestro 2018-3 prime smina apr 2 2016 | structure_based_scoring |
yboen | Manon Rͩau | Matthieu montes | 154 | 0.16 | 0.06 | 0.22 | 0.08 | vina_vina | icon/chemaxon/mgltools/autodock vina | structure_based_scoring |
mhkzs | Xianjin Xu | Xiaoqin zou | 154 | -0.1 | 0.05 | -0.14 | 0.08 | cnnscore-pl | tensorflow | structure_based_scoring |
c6b63 | Rodrigo Quiroga | Villarreal marcos | 154 | 0.15 | 0.06 | 0.23 | 0.08 | 2vinardo-beta | rdkit / mgltools/ smina (modified) | structure_based_scoring |
xx4i5 | Maria Kadukova | Sergei grudinin | 154 | 0.14 | 0.06 | 0.21 | 0.08 | multiple initial conformations re-scored with convex-pl with regression-based corrections of entropic and enthalpic contributions. | autodock vina with in-house modifications (convex-pl as a scoring function), rdkit 2018, scipy, pymol 1.8.4, unreleased version of convex-pl scoring function | structure_based_scoring |
ufr7g | Chao Yang | Yingkai zhang | 154 | 0.16 | 0.06 | 0.23 | 0.08 | deltavinafragxgb_b | chimera(version 1.10.2)/xgboost(version 0.80)/rdkit(version 2018.03.2)/python(version 3.6.3)/msms(version 2.6.1)/mgltools(version 1.5.6)/openbabel(version 2.4.1)/autodock vina(version 1.1.2) | structure_based_scoring |
urt76 | Bogdan Iorga | Bogdan iorga | 154 | 0.38 | 0.05 | 0.54 | 0.06 | d3r-gc4-score-bestscore-phase-1a | cactvs chemoinformatics toolkit v3.433/schr_dinger suite 2018-1/corina v3.60/ucsf chimera v1.10.2/gold v5.2 | structure_based_scoring |
jscxd | Woong-hee Shin | Daisuke kihara | 154 | 0.28 | 0.05 | 0.39 | 0.08 | pl-patchsurfer2 | openbabel, multiconf-dock, and pl-patchsurfer2 | structure_based_scoring |
b7bv0 | Antonia Mey | Julien michel | 154 | 0.05 | 0.06 | 0.08 | 0.09 | scoring with flare | flare 2.0 revision 34140 | structure_based_scoring |
sycgn | Cheng Peng | Weiliang zhu | 154 | 0.09 | 0.05 | 0.13 | 0.08 | 2d-remd | maestro | structure_based_scoring |
p2f22 | Cyril, nam, edouard Bigot, husain, mahieu | University paris diderot | 154 | 0.08 | 0.05 | 0.11 | 0.08 | knime/rdkit/mgltools/pdb2pqr/autodock vina | knime/rdkit/mgltools/pdb2pqr/autodock vina | structure_based_scoring |
60tpq | Cyril, nam, edouard Bigot, husain, mahieu | University paris diderot | 154 | 0.08 | 0.05 | 0.11 | 0.08 | knime/rdkit/mgltools/pdb2pqr/autodock vina | knime/rdkit/mgltools/pdb2pqr/autodock vina | structure_based_scoring |