0406g |
Manon RÌ©au | Matthieu montes |
20 |
10.14 |
10.34 |
2.41 |
vina_seesar |
icon/chemaxon/mgltools/autodock vina/seesar |
2dg47 |
Manon RÌ©au | Matthieu montes |
20 |
1.73 |
2.49 |
2.81 |
vina_rdock_solv |
icon/chemaxon/mgltools/autodock vina/rdock_solv |
2ieqo |
Kaifu Gao | Guowei wei |
20 |
0.57 |
0.84 |
0.58 |
deep learning assisted similarity docking |
efindsite 1.3, openbabel 2.4.1, discover studio visualizer 4.5, maestro 10.2, shafts, guassian 09, amber 16, homemade deep learning |
2zk6y |
Stefano Forli | Stefano forli |
20 |
1.35 |
1.4 |
0.4 |
id-6_200x32m_noxraywat_adadelta_drylig_yesfilter_nobias |
openclautodock/autodock4.2/openbabel/python/reduce |
3a8wk |
Xianjin Xu | Xiaoqin zou |
20 |
0.96 |
1.19 |
0.78 |
a hierarchical docking method xdz_1 |
maestro/openeye/mgltools/autodock vina |
3bn4p |
Paul Francoeur | David koes |
20 |
34.68 |
33.58 |
5.06 |
blind cnn |
rdkit/gnina/smina |
3oozr |
Cyril, naÌøm, edouard Bigot, husain, mahieu | University paris diderot |
20 |
1.39 |
2.5 |
2.66 |
knime/rdkit/chemaxon/mgltools/autodock vina |
knime/rdkit/chemaxon/mgltools/autodock vina |
3rnax |
Bo Wang | Ho-leung ng |
20 |
1.42 |
1.91 |
1.53 |
supervised redock |
smina vinardo/autodock vina/pymol 2.2.0/openeye omega |
4myne |
Kaifu Gao | Guowei wei |
20 |
0.59 |
0.85 |
0.56 |
deep learning assisted similarity docking |
efindsite 1.3, openbabel 2.4.1, discover studio visualizer 4.5, maestro 10.2, shafts, guassian 09, amber 16, homemade deep learning |
52rnq |
Stefano Forli | Stefano forli |
20 |
1.08 |
1.05 |
0.17 |
id-13_100x10m_sphericxraywat_adadelta_drylig_yesfilter_yesbias |
openclautodock/autodock4.2/openbabel/python/reduce |
5886w |
LÌ©a/sukanya El khoury/sasmal | David l. mobley |
20 |
1.7 |
1.75 |
0.76 |
omega/hybrid/mm-gbsa |
omega 3.0.8/hybrid 3.2.0.2/mm-gbsa/amber16 |
5od5g |
Polo Lam | Max totrov |
20 |
0.56 |
0.61 |
0.23 |
icm dock |
molsoft icm 3.8-7b |
6kbst |
Stefano Forli | Stefano forli |
20 |
2.05 |
2.3 |
1.05 |
id-10_100x10m_noxraywat_adadelta_drylig_nofilter_nobias |
openclautodock/autodock4.2/openbabel/python/reduce |
8477a |
Calum Smart | Julien michel |
20 |
4.05 |
5.15 |
3.65 |
flare_docking |
flare 2.0.0 revision 34140 |
bix32 |
Duc Nguyen | Guowei wei |
20 |
0.71 |
0.92 |
1.01 |
data-driven deep learning docking |
schrodinger/in-house deep learning |
brxyp |
Ashutosh Kumar | Kam zhang |
20 |
1.13 |
1.34 |
0.58 |
popss-lite |
omega 3.0.0.1 rocs 3.2.2.2 glide 6.1 |
c85wv |
Stefano Forli | Stefano forli |
20 |
1.27 |
1.32 |
0.47 |
id-9_100x10m_sphericxraywat_adadelta_wetlig_nofilter_nobias |
openclautodock/autodock4.2/openbabel/python/reduce |
co0zh |
Stefano Forli | Stefano forli |
20 |
2.14 |
2.97 |
2.64 |
id-7_200x32m_noxraywat_adadelta_drylig_nofilter_nobias |
openclautodock/autodock4.2/openbabel/python/reduce |
crfxd |
Ashutosh Kumar | Kam zhang |
20 |
1.17 |
1.3 |
0.6 |
popss |
omega 3.0.0.1 rocs 3.2.2.2 rosetta suite 2015.25 |
dcccb |
Manon RÌ©au | Matthieu montes |
20 |
1.18 |
1.23 |
0.61 |
champion's_list |
icon/chemaxon/rdock/vina/seesar/autodock 4.2/rdock_solv |
dhueb |
Maria Kadukova | Sergei grudinin |
20 |
0.96 |
1.6 |
2.16 |
multiple initial conformations re-scored by 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 |
dk0vd |
Cyril, naÌøm, edouard Bigot, husain, mahieu | University paris diderot |
20 |
1.39 |
2.5 |
2.66 |
knime/rdkit/chemaxon/mgltools/autodock vina |
knime/rdkit/chemaxon/mgltools/autodock vina |
e2sht |
Paul Francoeur | David koes |
20 |
44.26 |
44.07 |
1.39 |
aligned autodock vina |
rdkit/gnina/smina |
epvux |
Alejandro Varela rial | Gianni de fabritiis |
20 |
1.29 |
1.41 |
0.68 |
skeledock |
htmd1.13.8/acemd3/rdkit2018.03.4/mmenergy |
f5uyx |
Paul Francoeur | David koes |
20 |
43.81 |
44.19 |
1.82 |
aligned cnn |
rdkit/gnina/smina |
f6ax4 |
LÌ©a/sukanya El khoury/sasmal | David l. mobley |
20 |
1.25 |
1.32 |
0.4 |
omega/hybrid/mm-gbsa |
omega 3.0.8/hybrid 3.2.0.2/mm-gbsa/amber16 |
fbkv3 |
Stefano Forli | Stefano forli |
20 |
1.07 |
1.19 |
0.47 |
id-12_100x10m_sphericxraywat_adadelta_wetlig_yesfilter_nobias |
openclautodock/autodock4.2/openbabel/python/reduce |
feqqi |
Sukanya/l̩a Sasmal/el khoury | David l. mobley |
20 |
1.27 |
1.56 |
1.09 |
autodockvina |
autodock vina 1.1.2 |
g6d4f |
Woong-hee Shin | Daisuke kihara |
20 |
8.43 |
8.3 |
3.35 |
docking pose rescoring using pl-patchsurfer |
autodock vina 1.1.2 pl-patchsurfer2 |
gdjq6 |
Oleg Stroganov | Biomoltech inc. |
20 |
1.04 |
1.09 |
0.35 |
lead finder + xedex conformer sampling |
lead finder 1808, xedex, build model 1808 |
hcsjc |
Stefano Forli | Stefano forli |
20 |
1.21 |
1.36 |
0.55 |
id-2_100x10m_sphericxraywat_adadelta_drylig_nofilter_nobias |
openclautodock/autodock4.2/openbabel/python/reduce |
hp4k0 |
Cyril, naÌøm, edouard Bigot, husain, mahieu | University paris diderot |
20 |
1.39 |
2.5 |
2.66 |
knime/rdkit/chemaxon/mgltools/autodock vina |
knime/rdkit/chemaxon/mgltools/autodock vina |
itzv6 |
Duc Nguyen | Guowei wei |
20 |
0.71 |
0.74 |
0.37 |
data-driven deep learning docking |
schrodinger/in-house deep learning |
ixeex |
| |
20 |
3.74 |
4.59 |
3.27 |
molecular similarity/ ligand alignment |
rdkit (2018.03.4) / moe (2018.0101) |
j535n |
Bogdan Iorga | Bogdan iorga |
20 |
0.89 |
0.99 |
0.58 |
d3r-gc4-pose-bestscore-phase-1a |
cactvs chemoinformatics toolkit v3.433/schr̦dinger suite 2018-1/corina v3.60/ucsf chimera v1.10.2/gold v5.2 |
jy43v |
Manon RÌ©au | Matthieu montes |
20 |
2.37 |
2.8 |
2.83 |
vina_adt |
icon/chemaxon/mgltools/autodock vina/autodock 4.2 |
kcwja |
Oleg Stroganov | Biomoltech inc. |
20 |
1.09 |
1.34 |
0.72 |
lead finder + xedex conformer sampling |
lead finder 1808, xedex, build model 1808 |
mjevm |
Maria Kadukova | Sergei grudinin |
20 |
0.84 |
1 |
0.44 |
multiple initial conformations re-scored by convex-pl with a regression model (solvent modeled with points on a grid). |
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 |
mwnwr |
Dima Kozakov | Dima kozakov |
20 |
0.64 |
0.76 |
0.32 |
macrocycle align |
brikard, libmol , rdkit, openbabel, vina, libsampling |
nkuz2 |
Cheng Peng | Weiliang zhu |
20 |
1.94 |
3.72 |
3.23 |
2d-remd |
maestro gromacs 5.1.4 plumed 2.3.3 |
nyrou |
Maria Kadukova | Sergei grudinin |
20 |
0.76 |
0.89 |
0.35 |
multiple initial conformations re-scored by convex-pl with a regression model (solvent modeled with points on a grid). |
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 |
o5v06 |
Stefano Forli | Stefano forli |
20 |
10.1 |
9.48 |
2.13 |
id-3_100x10m_sphericxraywat_soliswets_drylig_nofilter_nobias |
openclautodock/autodock4.2/openbabel/python/reduce |
ojsv7 |
Chao Yang | Yingkai zhang |
20 |
0.96 |
1.01 |
0.54 |
flexible-ligand docking protocol using rdkit generated low energy conformers and pocket analysis |
smina (a fork of autodock vina)/ rdkit (version 2018.03.2)/ pdb2pqr (version 2.1.1)/ autodocktools (version 1.5.6)/ alphaspace (version 1.1.10) |
ozin4 |
| |
20 |
8.99 |
8.57 |
3.27 |
drugitt docking protocol |
in-house |
phzxv |
| |
20 |
9.26 |
8.66 |
3.25 |
drugitt docking protocol |
in-house |
qaezm |
| |
20 |
0.66 |
0.84 |
0.63 |
similarity/alignment/native-minimization |
rdkit/torch/macromodel |
qb4hq |
Attilio Vargiu | Attilio vittorio vargiu |
20 |
2.03 |
2.9 |
2.71 |
re-docking with autodock4.2 and ligand conformations generated by similarity method |
vmd 1.9.3 pymol 1.8.4 mgltools 1.5.6 autodock4.2 openeye omega 2018.feb.1 openeye shape 2018.feb.1 openeye rocs 3.2.2.2 chemminer 3.32.1 fmcsr 1.22 |
r26cr |
Stefano Forli | Stefano forli |
20 |
1.09 |
1.14 |
0.3 |
id-11_100x10m_sphericxraywat_adadelta_drylig_nofilter_yesbias |
openclautodock/autodock4.2/openbabel/python/reduce |
rtwyn |
Stefano Forli | Stefano forli |
20 |
0.9 |
1.13 |
0.81 |
id-5_200x32m_sphericxraywat_adadelta_drylig_yesfilter_nobias |
openclautodock/autodock4.2/openbabel/python/reduce |
s57ae |
Bogdan Iorga | Bogdan iorga |
20 |
0.91 |
1.08 |
0.69 |
d3r-gc4-pose-bestpose-phase-1a |
cactvs chemoinformatics toolkit v3.433/schr̦dinger suite 2018-1/corina v3.60/ucsf chimera v1.10.2/gold v5.2 |
srvzv |
Stefano Forli | Stefano forli |
20 |
9.06 |
8.49 |
2.68 |
id-4_200x32m_sphericxraywat_soliswets_drylig_nofilter_nobias |
openclautodock/autodock4.2/openbabel/python/reduce |
sshq7 |
Stefano Forli | Stefano forli |
20 |
2.14 |
2.84 |
2.18 |
id-8_100x10m_noxraywat_adadelta_wetlig_nofilter_nobias |
openclautodock/autodock4.2/openbabel/python/reduce |
tax87 |
Rodrigo Quiroga | Villarreal marcos |
20 |
1.33 |
1.37 |
0.66 |
2vinardo-beta |
rdkit / mgltools/ smina (modified) |
tet5q |
| |
20 |
1.23 |
1.58 |
1.03 |
shafts_ledock_docking |
ledock/lepro/rdkit 2018.03.1/openbabel/pymol/shafts(cynthia) |
tmtu0 |
Stefano Forli | Stefano forli |
20 |
1.11 |
1.07 |
0.17 |
id-14_100x10m_sphericxraywat_adadelta_drylig_yesfilter_yesbias_visual |
openclautodock/autodock4.2/openbabel/python/reduce |
top2p |
Stefano Forli | Stefano forli |
20 |
0.97 |
1.53 |
2 |
id-1_200x32m_sphericxraywat_adadelta_drylig_nofilter_nobias |
openclautodock/autodock4.2/openbabel/python/reduce |
twcsv |
Alexandre Bonvin | Alexandre bonvin |
20 |
1.19 |
1.51 |
0.85 |
haddock2.2 protein-ligand flexible refinement protocol |
haddock webserver 2.2 openeye omega 2018.feb.1 openeye shape 2018.feb.1 openeye rocs 3.2.2.2 chemminer 3.32.1 fmcsr 1.22 |
tyhgv |
Manon RÌ©au | Matthieu montes |
20 |
1.23 |
2.21 |
2.83 |
vina_vina |
icon/chemaxon/mgltools/autodock vina |
uupai |
Chao Yang | Yingkai zhang |
20 |
0.96 |
1.51 |
2.34 |
flexible-ligand docking protocol using rdkit generated low energy conformers |
smina (a fork of autodock vina)/ rdkit (version 2018.03.2)/ pdb2pqr (version 2.1.1)/ autodocktools (version 1.5.6) |
vfkn2 |
Maria Kadukova | Sergei grudinin |
20 |
0.76 |
0.89 |
0.35 |
multiple initial conformations re-scored by convex-pl with a regression model (solvent modeled with sasa and ncontacts). |
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 |
vw0ov |
Manon RÌ©au | Matthieu montes |
20 |
1.38 |
2.87 |
3.41 |
rdock_vina |
icon/chemaxon/rdock/vina |
xd07v |
Carlos Modenutti | Marcelo marti |
20 |
0.69 |
1.18 |
1.27 |
dockq |
moe2016.08/autodock4/mgltools1.5.7rc1/amber16/ligprep/rdkit2018-3 |
xshvf |
Manon RÌ©au | Matthieu montes |
20 |
2.48 |
2.9 |
2.69 |
vina_rdock |
icon/chemaxon/mgltools/autodock vina/rdock |
xysxn |
Ashutosh Kumar | Kam zhang |
20 |
1.07 |
1.15 |
0.55 |
popss-pb |
omega 3.0.0.1 rocs 3.2.2.2 szybki 1.9.0.3 |
yxix4 |
Paul Francoeur | David koes |
20 |
35.25 |
35.27 |
1.18 |
blind autodock vina |
rdkit/gnina/smina |
z6m5b |
Sukanya/l̩a Sasmal/el khoury | David l. mobley |
20 |
1.12 |
2.95 |
2.93 |
dock |
dock v6.8 |
zsq5t |
Manon RÌ©au | Matthieu montes |
20 |
1.82 |
3.04 |
3.24 |
rdock_adt |
icon/chemaxon/rdock/autodock 4.2 |
zupra |
Manon RÌ©au | Matthieu montes |
20 |
1.26 |
2.61 |
3.15 |
rdock_rdock |
icon/chemaxon/rdock |
qwwr6 |
Bentley Wingert | Carlos camacho |
20 |
0.81 |
1.37 |
1.9 |
dock close |
openbabel 2.3.2 maestro 2018-3 prime smina apr 2 2016 |
ah0e6 |
Bentley Wingert | Carlos camacho |
20 |
0.74 |
1.34 |
1.92 |
dock close manual |
openbabel 2.3.2 maestro 2018-3 prime smina apr 2 2016 |