Grand Challenge 4 - Pose Prediction Method - BACE (Stage 1B)

Pose RMSDs (Å) - Pose 1

Compound:

Receipt ID Submitter Name PI/Group Name Number of Ligands Median RMSD Mean RMSD STD RMSD Method Name Software
0406g Manon RauMatthieu montes 20 10.21 10.68 1.9 vina_seesar icon/chemaxon/mgltools/autodock vina/seesar
2dg47 Manon RauMatthieu montes 20 1.83 2.58 2.86 vina_rdock_solv icon/chemaxon/mgltools/autodock vina/rdock_solv
2ieqo Kaifu GaoGuowei wei 20 0.55 0.84 0.6 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 ForliStefano forli 20 1.37 1.41 0.41 id-6_200x32m_noxraywat_adadelta_drylig_yesfilter_nobias openclautodock/autodock4.2/openbabel/python/reduce
3a8wk Xianjin XuXiaoqin zou 20 0.95 1.05 0.51 a hierarchical docking method xdz_1 maestro/openeye/mgltools/autodock vina
3bn4p Paul FrancoeurDavid koes 20 34.71 33.79 5.1 blind cnn rdkit/gnina/smina
3oozr Cyril, nam, edouard Bigot, husain, mahieuUniversity paris diderot 20 1.41 2.59 2.7 knime/rdkit/chemaxon/mgltools/autodock vina knime/rdkit/chemaxon/mgltools/autodock vina
3rnax Bo WangHo-leung ng 20 1.47 1.97 1.55 supervised redock smina vinardo/autodock vina/pymol 2.2.0/openeye omega
4myne Kaifu GaoGuowei wei 20 0.58 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
52rnq Stefano ForliStefano forli 20 1.09 1.06 0.17 id-13_100x10m_sphericxraywat_adadelta_drylig_yesfilter_yesbias openclautodock/autodock4.2/openbabel/python/reduce
5886w La/sukanya El khoury/sasmalDavid l. mobley 20 1.73 1.82 0.73 omega/hybrid/mm-gbsa omega 3.0.8/hybrid 3.2.0.2/mm-gbsa/amber16
5od5g Polo LamMax totrov 20 0.54 0.61 0.23 icm dock molsoft icm 3.8-7b
6kbst Stefano ForliStefano forli 20 1.98 2.28 1.08 id-10_100x10m_noxraywat_adadelta_drylig_nofilter_nobias openclautodock/autodock4.2/openbabel/python/reduce
8477a Calum SmartJulien michel 20 3.93 4.96 3.64 flare_docking flare 2.0.0 revision 34140
bix32 Duc NguyenGuowei wei 20 0.62 0.92 1.03 data-driven deep learning docking schrodinger/in-house deep learning
brxyp Ashutosh KumarKam zhang 20 1.09 1.31 0.57 popss-lite omega 3.0.0.1 rocs 3.2.2.2 glide 6.1
c85wv Stefano ForliStefano forli 20 1.25 1.32 0.48 id-9_100x10m_sphericxraywat_adadelta_wetlig_nofilter_nobias openclautodock/autodock4.2/openbabel/python/reduce
co0zh Stefano ForliStefano forli 20 2.09 2.98 2.72 id-7_200x32m_noxraywat_adadelta_drylig_nofilter_nobias openclautodock/autodock4.2/openbabel/python/reduce
crfxd Ashutosh KumarKam zhang 20 1.12 1.26 0.59 popss omega 3.0.0.1 rocs 3.2.2.2 rosetta suite 2015.25
dcccb Manon RauMatthieu montes 20 1.22 1.26 0.61 champion's_list icon/chemaxon/rdock/vina/seesar/autodock 4.2/rdock_solv
dhueb Maria KadukovaSergei grudinin 20 0.99 1.64 2.22 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, nam, edouard Bigot, husain, mahieuUniversity paris diderot 20 1.41 2.59 2.7 knime/rdkit/chemaxon/mgltools/autodock vina knime/rdkit/chemaxon/mgltools/autodock vina
e2sht Paul FrancoeurDavid koes 20 44.06 44.01 1.4 aligned autodock vina rdkit/gnina/smina
epvux Alejandro Varela rialGianni de fabritiis 20 1.28 1.32 0.59 skeledock htmd1.13.8/acemd3/rdkit2018.03.4/mmenergy
f5uyx Paul FrancoeurDavid koes 20 43.8 44.14 1.86 aligned cnn rdkit/gnina/smina
f6ax4 La/sukanya El khoury/sasmalDavid l. mobley 20 1.22 1.3 0.4 omega/hybrid/mm-gbsa omega 3.0.8/hybrid 3.2.0.2/mm-gbsa/amber16
fbkv3 Stefano ForliStefano forli 20 1.08 1.21 0.48 id-12_100x10m_sphericxraywat_adadelta_wetlig_yesfilter_nobias openclautodock/autodock4.2/openbabel/python/reduce
feqqi Sukanya/la Sasmal/el khouryDavid l. mobley 20 1.37 1.6 1.11 autodockvina autodock vina 1.1.2
g6d4f Woong-hee ShinDaisuke kihara 20 8.39 8.26 3.43 docking pose rescoring using pl-patchsurfer autodock vina 1.1.2 pl-patchsurfer2
gdjq6 Oleg StroganovBiomoltech inc. 20 1.08 1.1 0.35 lead finder + xedex conformer sampling lead finder 1808, xedex, build model 1808
hcsjc Stefano ForliStefano forli 20 1.19 1.37 0.56 id-2_100x10m_sphericxraywat_adadelta_drylig_nofilter_nobias openclautodock/autodock4.2/openbabel/python/reduce
hp4k0 Cyril, nam, edouard Bigot, husain, mahieuUniversity paris diderot 20 1.41 2.59 2.7 knime/rdkit/chemaxon/mgltools/autodock vina knime/rdkit/chemaxon/mgltools/autodock vina
itzv6 Duc NguyenGuowei wei 20 0.62 0.73 0.38 data-driven deep learning docking schrodinger/in-house deep learning
ixeex    20 3.72 4.62 3.35 molecular similarity/ ligand alignment rdkit (2018.03.4) / moe (2018.0101)
j535n Bogdan IorgaBogdan iorga 20 0.82 0.98 0.6 d3r-gc4-pose-bestscore-phase-1a cactvs chemoinformatics toolkit v3.433/schr_dinger suite 2018-1/corina v3.60/ucsf chimera v1.10.2/gold v5.2
jy43v Manon RauMatthieu montes 20 2.47 2.9 2.86 vina_adt icon/chemaxon/mgltools/autodock vina/autodock 4.2
kcwja Oleg StroganovBiomoltech inc. 20 1.08 1.23 0.52 lead finder + xedex conformer sampling lead finder 1808, xedex, build model 1808
mjevm Maria KadukovaSergei grudinin 20 0.89 1.01 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 KozakovDima kozakov 20 0.63 0.73 0.3 macrocycle align brikard, libmol , rdkit, openbabel, vina, libsampling
nkuz2 Cheng PengWeiliang zhu 20 1.73 3.45 3.08 2d-remd maestro gromacs 5.1.4 plumed 2.3.3
nyrou Maria KadukovaSergei grudinin 20 0.77 0.9 0.36 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 ForliStefano forli 20 10.16 9.91 0.96 id-3_100x10m_sphericxraywat_soliswets_drylig_nofilter_nobias openclautodock/autodock4.2/openbabel/python/reduce
ojsv7 Chao YangYingkai zhang 20 0.96 1.03 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 9.56 8.64 3.34 drugitt docking protocol in-house
phzxv    20 9.56 8.64 3.34 drugitt docking protocol in-house
qaezm    20 0.64 0.83 0.65 similarity/alignment/native-minimization rdkit/torch/macromodel
qb4hq Attilio VargiuAttilio vittorio vargiu 20 2.02 2.93 2.78 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 ForliStefano forli 20 1.09 1.13 0.3 id-11_100x10m_sphericxraywat_adadelta_drylig_nofilter_yesbias openclautodock/autodock4.2/openbabel/python/reduce
rtwyn Stefano ForliStefano forli 20 0.92 1.14 0.83 id-5_200x32m_sphericxraywat_adadelta_drylig_yesfilter_nobias openclautodock/autodock4.2/openbabel/python/reduce
s57ae Bogdan IorgaBogdan iorga 20 0.85 0.98 0.53 d3r-gc4-pose-bestpose-phase-1a cactvs chemoinformatics toolkit v3.433/schr_dinger suite 2018-1/corina v3.60/ucsf chimera v1.10.2/gold v5.2
srvzv Stefano ForliStefano forli 20 9.39 8.86 2.17 id-4_200x32m_sphericxraywat_soliswets_drylig_nofilter_nobias openclautodock/autodock4.2/openbabel/python/reduce
sshq7 Stefano ForliStefano forli 20 2.1 2.53 1.7 id-8_100x10m_noxraywat_adadelta_wetlig_nofilter_nobias openclautodock/autodock4.2/openbabel/python/reduce
tax87 Rodrigo QuirogaVillarreal marcos 20 1.35 1.41 0.66 2vinardo-beta rdkit / mgltools/ smina (modified)
tet5q    20 1.23 1.5 0.98 shafts_ledock_docking ledock/lepro/rdkit 2018.03.1/openbabel/pymol/shafts(cynthia)
tmtu0 Stefano ForliStefano forli 20 1.12 1.08 0.17 id-14_100x10m_sphericxraywat_adadelta_drylig_yesfilter_yesbias_visual openclautodock/autodock4.2/openbabel/python/reduce
top2p Stefano ForliStefano forli 20 0.98 1.57 2.05 id-1_200x32m_sphericxraywat_adadelta_drylig_nofilter_nobias openclautodock/autodock4.2/openbabel/python/reduce
twcsv Alexandre BonvinAlexandre bonvin 20 1.17 1.52 0.87 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 RauMatthieu montes 20 1.22 2.18 2.9 vina_vina icon/chemaxon/mgltools/autodock vina
uupai Chao YangYingkai zhang 20 0.96 1.55 2.4 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 KadukovaSergei grudinin 20 0.77 0.9 0.36 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 RauMatthieu montes 20 1.37 2.82 3.49 rdock_vina icon/chemaxon/rdock/vina
xd07v Carlos ModenuttiMarcelo marti 20 0.68 1.05 1.15 dockq moe2016.08/autodock4/mgltools1.5.7rc1/amber16/ligprep/rdkit2018-3
xshvf Manon RauMatthieu montes 20 2.49 3.02 2.72 vina_rdock icon/chemaxon/mgltools/autodock vina/rdock
xysxn Ashutosh KumarKam zhang 20 1.06 1.13 0.55 popss-pb omega 3.0.0.1 rocs 3.2.2.2 szybki 1.9.0.3
yxix4 Paul FrancoeurDavid koes 20 35.21 35.22 1.19 blind autodock vina rdkit/gnina/smina
z6m5b Sukanya/la Sasmal/el khouryDavid l. mobley 20 1.16 3.06 2.96 dock dock v6.8
zsq5t Manon RauMatthieu montes 20 1.77 3.1 3.32 rdock_adt icon/chemaxon/rdock/autodock 4.2
zupra Manon RauMatthieu montes 20 1.21 2.57 3.23 rdock_rdock icon/chemaxon/rdock
qwwr6 Bentley WingertCarlos camacho 20 0.79 0.96 0.49 dock close openbabel 2.3.2 maestro 2018-3 prime smina apr 2 2016
ah0e6 Bentley WingertCarlos camacho 20 0.73 0.93 0.54 dock close manual openbabel 2.3.2 maestro 2018-3 prime smina apr 2 2016