GC4 Affinity Predictions - BACE (Stage 2)

Grand Challenge 4 - Affinity Predictions - BACE (Stage 2)

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
b84mj Paul FrancoeurDavid koes 154 0.05 0.06 0.07 0.08 aligned cnn rdkit/gnina/smina structure_based_scoring
tf236 Manon RͩauMatthieu montes 154 0.05 0.06 0.06 0.08 vina_rdock icon/chemaxon/mgltools/autodock vina/rdock structure_based_scoring
i88wa Maria KadukovaSergei 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 ParkInstitute 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 NguyenGuo-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 XuXiaoqin zou 154 0.16 0.05 0.23 0.08 itscore2 itscore structure_based_scoring
utgv6 Stefano ForliStefano forli 154 0.2 0.06 0.3 0.08 mm-gbsa amber18,mmpbsa.py(amber16) structure_based_scoring
jvbjy Menglun/duc Wang/nguyenGuo-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 XuXiaoqin zou 154 -0.05 0.06 -0.06 0.08 cnnscore-bace tensorflow structure_based_scoring
tjny7 Kaifu/duc Gao/nguyenGuo-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 BohmannMedicinal 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 ForliStefano forli 154 0.19 0.06 0.27 0.08 autodock42_energy openclautodock/autodock4.2 structure_based_scoring
zcngp Manon RͩauMatthieu 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 ZouHo-leung ng 154 0.18 0.06 0.26 0.08 rf-score v3 yasara/open drug discovery toolkit structure_based_scoring
rnbjh Bo WangHo-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 ZouHo-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/sasmalDavid 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 rialGianni 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 KadukovaSergei 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/sasmalDavid 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 IorgaBogdan 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 FrancoeurDavid koes 154 0.3 0.05 0.44 0.07 blind autodock vina rdkit/gnina/smina structure_based_scoring
k250i Paul FrancoeurDavid koes 154 0.18 0.05 0.27 0.08 aligned autodock vina rdkit/gnina/smina structure_based_scoring
aadjz Kaifu/duc Gao/nguyenGuo-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 YangYingkai 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 ParkInstitute 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 NguyenGuo-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 KadukovaSergei 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 KadukovaSergei 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 LamMax 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/nguyenGuo-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 KadukovaSergei 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 FrancoeurDavid koes 154 -0.1 0.06 -0.15 0.08 blind cnn rdkit/gnina/smina structure_based_scoring
ich8p Duc NguyenGuo-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 RͩauMatthieu 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 WingertCarlos 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 RͩauMatthieu montes 154 0.16 0.06 0.22 0.08 vina_vina icon/chemaxon/mgltools/autodock vina structure_based_scoring
mhkzs Xianjin XuXiaoqin zou 154 -0.1 0.05 -0.14 0.08 cnnscore-pl tensorflow structure_based_scoring
c6b63 Rodrigo QuirogaVillarreal marcos 154 0.15 0.06 0.23 0.08 2vinardo-beta rdkit / mgltools/ smina (modified) structure_based_scoring
xx4i5 Maria KadukovaSergei 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 YangYingkai 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 IorgaBogdan 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 ShinDaisuke kihara 154 0.28 0.05 0.39 0.08 pl-patchsurfer2 openbabel, multiconf-dock, and pl-patchsurfer2 structure_based_scoring
b7bv0 Antonia MeyJulien michel 154 0.05 0.06 0.08 0.09 scoring with flare flare 2.0 revision 34140 structure_based_scoring
sycgn Cheng PengWeiliang zhu 154 0.09 0.05 0.13 0.08 2d-remd maestro structure_based_scoring
p2f22 Cyril, nam, edouard Bigot, husain, mahieuUniversity 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, mahieuUniversity 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