GC4 Affinity Predictions - BACE (Stage 1A)

Grand Challenge 4 - Affinity Predictions - BACE (Stage 1A)

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
v02f4 Xianjin XuXiaoqin zou 154 0 0.06 0 0.08 bace1_cnnscore tensorflow structure_based_scoring
bf27q Andre StanderDr andre stander 154 0.1 0.06 0.15 0.09 grambina grambina, amber, gromacs, chimera, rdkit structure_based_scoring
jivcs Oleg StroganovBiomoltech inc. 154 -0.01 0.05 -0.02 0.08 lead finder over-the-hood docking lead finder 1808 structure_based_scoring
imyhu    154 0.05 0.05 0.08 0.08 vina_dock_score autodock vina 1.1.2/rdkit 2018.03.1/openbabel/pymol/fkcombu/acpype/gromacs 5.1.5 structure_based_scoring
s3n5a Pin ChenChen Pin 154 -0.04 0.05 -0.07 0.08 pin chen schrodinger (2018-2) structure_based_scoring
4h85h Polo LamMax totrov 154 0.21 0.05 0.3 0.08 icm dock - apf/p 3d qsar molsoft icm 3.8-7b structure_based_scoring
b0hjn Hasan h. InceHasan h. ince 154 -0.04 0.06 -0.05 0.08 drugitt docking protocol in-house structure_based_scoring
n3s8g 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
dg8un Paul FrancoeurDavid koes 154 -0.04 0.06 -0.06 0.08 aligned autodock vina rdkit/gnina/smina structure_based_scoring
vsamu    154 0.04 0.06 0.07 0.08 vina_dock_ngf3d_score autodock vina 1.1.2/rdkit 2018.03.1/openbabel/pymol/fkcombu/acpype/gromacs 5.1.5/ngf3d score function structure_based_scoring
h2xi8 Paul FrancoeurDavid koes 154 -0.02 0.05 -0.03 0.08 aligned cnn rdkit/gnina/smina structure_based_scoring
h7uaj 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
xp08m Sukanya/lea Sasmal/el khouryDavid mobley 154 0.17 0.05 0.26 0.07 chimera/omega/hybrid/mm-gbsa chimera, omega 3.0.8/hybrid 3.2.0.2/mm-gbsa/amber16 structure_based_scoring
pnqgj Xianjin XuXiaoqin zou 154 0.15 0.06 0.21 0.08 itscore2 itscore structure_based_scoring
6nqys Bentley WingertCarlos camacho 154 0.19 0.06 0.27 0.08 dock cross openbabel 2.3.2 maestro 2018-3 prime smina apr 2 2016 structure_based_scoring
e734r Oleg StroganovBiomoltech inc. 154 0.22 0.05 0.32 0.08 lead finder dg score lead finder 1808 structure_based_scoring
zrkfg Jamal ShamsaraJamal shamsara 154 -0.12 0.06 -0.18 0.08 pose prediction using flexx leadit 2.3.2/chem 3d 2016 structure_based_scoring
vzknc Oleg StroganovBiomoltech inc. 154 0.19 0.05 0.28 0.08 lead finder dg score plus lead finder 1808 structure_based_scoring
on303 Sukanya/lea Sasmal/el khouryDavid mobley 154 0.06 0.05 0.1 0.08 chimera/omega/hybrid/mm-pbsa chimera, omega 3.0.8/hybrid 3.2.0.2/mm-pbsa/amber16 structure_based_scoring
yo8cx Paul FrancoeurDavid koes 154 0.06 0.06 0.08 0.08 blind autodock vina rdkit/gnina/smina structure_based_scoring
obbja Rodrigo QuirogaVillarreal marcos 154 0.15 0.06 0.23 0.08 2vinardo-beta rdkit / mgltools/ smina (modified) structure_based_scoring
o47vj Stefano ForliForli 154 0.19 0.05 0.29 0.07 autodock-gpu / substructure filters autodock-gpu / autodock4.2 / openbabel structure_based_scoring
hredm Paul FrancoeurDavid koes 154 -0.06 0.05 -0.09 0.08 blind cnn rdkit/gnina/smina structure_based_scoring
bqw2m Woong-hee ShinDaisuke kihara 154 0.28 0.06 0.39 0.08 pl-patchsurfer2 openbabel, multiconf-dock and pl-patchsurfer2 structure_based_scoring
erac3    154 -0.01 0.05 -0.01 0.08 random forest / cross-docking openbabel (2.4.1), smina (1.2.2), scikit-learn (0.20.0) structure_based_scoring
ohfkx    154 0.03 0.05 0.06 0.08 2d-remd maestro structure_based_scoring