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 |