GC4 Affinity Predictions - CATS

Grand Challenge 4 - Affinity Predictions - CATS

Kendall's τ

Spearman's ρ

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
ebbiz Bogdan IorgaBogdan iorga 459 0.19 0.03 0.28 0.04 d3r-gc4-score-phase-2-ligandscoringprotocol-bestscore cactvs chemoinformatics toolkit v3.433/schr_dinger suite 2018-1/corina v3.60/ucsf chimera v1.10.2/gold v5.2 structure_based_scoring
4ys82 Eddy/ameerah/sarah/dyane Namur/furjun/naceri/zaarourM2isdd students 459 0 0.03 0.01 0.05 m2isdd_3ovx autodock vina 1.5.6/icon 4.2 structure_based_scoring
c7005 Florian/mariem/rachel/indusha Bitoo/ghoula/blot/kugathasGautier moroy 459 0.17 0.03 0.26 0.04 m2isdd_group_a_protocol icon as implemented in ligandscout 4.2 autodocktools 1.5.6 open-source pymol 1.8.x autodock vina 1.1.2 structure_based_scoring
bcwap Bentley WingertCarlos camacho 459 0.16 0.03 0.24 0.05 dock cross openbabel 2.3.2 smina apr 2 2016 structure_based_scoring
qi5ev Duc NguyenGuo-wei wei 459 0.48 0.03 0.67 0.03 deep-learning-package-dc ag/dg/tdl-bp/schrodinger structure_based_scoring
umbvf Paul FrancoeurDavid koes 459 0.02 0.03 0.03 0.05 blind cnn rdkit/gnina/smina structure_based_scoring
i0rbd Menglun/duc Wang/nguyenGuo-wei wei 459 0.48 0.03 0.66 0.03 deep-learning-package-mlcl ag/dg/tdl-bp/schrodinger structure_based_scoring
hx6xg Eddy/ameerah/sarah/dyane Namur/furjun/naceri/zaarourM2isdd students 459 0.02 0.03 0.02 0.05 m2isdd_3iej autodock vina 1.5.6/icon 4.2 structure_based_scoring
vpnsh Xianjin XuXiaoqin zou 459 -0.1 0.03 -0.15 0.05 itscore2 itscore structure_based_scoring
ufmt7 Rodrigo QuirogaVillarreal marcos 459 0.31 0.03 0.45 0.04 2vinardo-beta rdkit / mgltools/ smina (modified) structure_based_scoring
hfd2g Hahnbeom ParkInstitute for protein design 459 0.22 0.03 0.31 0.04 rosettagadockranking1 rosetta (pre-release version, git hash fc616bc278565f41a234093f1dee53b196432524)/corina classic, webserver version/openbabel-2.4.1/antechamber-17.3 structure_based_scoring
x4svd Polo LamMax totrov 459 0.54 0.02 0.73 0.03 icm dock - iterative apf 3d qsar molsoft icm 3.8-7b structure_based_scoring
zn6w4 Cynthia ChenRommie amaro 459 -0.17 0.03 -0.25 0.05 maestro 2018/amber18/pyemma 2.5.4/openeye omega 2018/openeye docking 2018 maestro 2018/amber18/pyemma 2.5.4/openeye omega 2018/openeye docking 2018 structure_based_scoring
rfoob Bentley WingertCarlos camacho 459 0.25 0.03 0.37 0.04 dock close openbabel 2.3.2 smina apr 2 2016 structure_based_scoring
ejijg Hahnbeom ParkInstitute for protein design 459 0.2 0.03 0.29 0.05 rosettagadockranking2 rosetta (pre-release version, git hash fc616bc278565f41a234093f1dee53b196432524)/corina classic, webserver version/openbabel-2.4.1/antechamber-17.3 structure_based_scoring
kohoc Duc NguyenGuo-wei wei 459 0.48 0.03 0.67 0.03 deep learning package ag/dg/tdl-bp/schrodinger structure_based_scoring
f5tvg Alejandro Varela rialGianni de fabritiis 459 0.19 0.03 0.28 0.05 skeledock kdeep htmd1.13.8/rdkit2018.03.4/kdeep structure_based_scoring
7pmy0 Oleg StroganovBiomoltech inc. 459 0.09 0.03 0.14 0.05 lead finder reparametrized on a limited dataset lead finder structure_based_scoring
ixw4k    459 0.23 0.03 0.35 0.04 drugitt docking protocol in-house structure_based_scoring
qb2s2 Kaifu/duc Gao/nguyenGuo-wei wei 459 0.52 0.02 0.71 0.03 deep-learning-package-dc ag/dg/tdl-bp/schrodinger structure_based_scoring
32ugf Florian/mariem/rachel/indusha Bitoo/ghoula/blot/kugathasGautier moroy 459 0.17 0.03 0.25 0.04 m2isdd_group_a_protocol icon as implemented in ligandscout 4.2 autodocktools 1.5.6 open-source pymol 1.8.x autodock vina 1.1.2 structure_based_scoring
da0uv Xianjin XuXiaoqin zou 459 0 0.03 0 0.05 cnnscore-cats tensorflow structure_based_scoring
ut3od Paul FrancoeurDavid koes 459 0.21 0.03 0.31 0.04 blind autodock vina rdkit/gnina/smina structure_based_scoring
6vxic Cynthia ChenRommie amaro 459 -0.05 0.03 -0.08 0.05 maestro 2018/amber18/gromacs 2018.3/openeye omega 2018/openeye docking 2018 maestro 2018/amber18/gromacs 2018.3/openeye omega 2018/openeye docking 2018 structure_based_scoring
3x6na Menglun/duc Wang/nguyenGuo-wei wei 459 0.41 0.03 0.58 0.04 deep-learning-package-mlc ag/dg/tdl-bp/schrodinger structure_based_scoring
mj5r5 Yuwei YangYingkai zhang 459 0.23 0.03 0.34 0.04 smina smina 2017.4.29 structure_based_scoring
pok3c Xianjin XuXiaoqin zou 459 0.05 0.03 0.08 0.05 cnnscore-pl tensorflow structure_based_scoring
ftxsv Paul FrancoeurDavid koes 459 -0.03 0.03 -0.04 0.05 aligned cnn rdkit/gnina/smina structure_based_scoring
cak8o Eddy/ameerah/sarah/dyane Namur/furjun/naceri/zaarourM2isdd students 459 -0.05 0.03 -0.08 0.05 m2isdd_1glo autodock vina 1.5.6/icon 4.2 structure_based_scoring
pacij Paul FrancoeurDavid koes 459 0 0.03 0.01 0.05 aligned autodock vina rdkit/gnina/smina structure_based_scoring
dp8yf Cynthia ChenRommie amaro 459 -0.02 0.03 -0.03 0.05 maestro 2018/amber18/pyemma 2.5.4/openeye omega 2018/openeye docking 2018 maestro 2018/amber18/pyemma 2.5.4/openeye omega 2018/openeye docking 2018 structure_based_scoring
4upy8 Yuwei YangYingkai zhang 459 0.21 0.03 0.3 0.05 deltavinafragxgb_c chimera(version 1.10.2)/xgboost(version 0.80)/rdkit(version 2018.03.3)/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
qctqm Yuwei YangYingkai zhang 459 0.14 0.03 0.2 0.05 deltavinafragxgb_b chimera(version 1.10.2)/xgboost(version 0.80)/rdkit(version 2018.03.3)/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
e3hk3 Antonia MeyJulien michel 459 0.04 0.03 0.06 0.05 scoring with flare flare 2.0 revision 34140 structure_based_scoring
jfnt7 Cynthia ChenRommie amaro 459 -0.08 0.03 -0.11 0.05 maestro 2018/amber18/openeye omega 2018/openeye docking 2018 maestro 2018/amber18/openeye omega 2018/openeye docking 2018 structure_based_scoring
hpwia Oleg StroganovBiomoltech inc. 459 0.18 0.03 0.27 0.05 lead finder reparametrized on an extended dataset lead finder structure_based_scoring
0xvrb Duc NguyenGuo-wei wei 459 0.53 0.02 0.73 0.03 deep-learning-package-d ag/dg/tdl-bp/schrodinger structure_based_scoring
3c8nw Kaifu/duc Gao/nguyenGuo-wei wei 459 0.53 0.02 0.73 0.03 deep-learning-package-d ag/dg/tdl-bp/schrodinger structure_based_scoring
k5bif Bentley WingertCarlos camacho 459 0.23 0.03 0.33 0.04 dock cross openbabel 2.3.2 smina apr 2 2016 structure_based_scoring
szm4c Bogdan IorgaBogdan iorga 459 0.17 0.03 0.26 0.04 d3r-gc4-score-phase-2-ligandscoringprotocol-bestrmsd cactvs chemoinformatics toolkit v3.433/schr_dinger suite 2018-1/corina v3.60/ucsf chimera v1.10.2/gold v5.2 structure_based_scoring
brzue Woong-hee ShinDaisuke kihara 459 0.21 0.03 0.31 0.04 pl-patchsurfer2 openbabel, omega, and pl-patchsurfer2 structure_based_scoring
0jzqr    459 0.23 0.03 0.35 0.04 drugitt docking protocol in-house structure_based_scoring
8gn6b Oleg StroganovBiomoltech inc. 459 0.28 0.03 0.42 0.04 leadfinder machine learning predictions leadfinder, h2o.ai, r structure_based_scoring