Legend
△ - Structure Based; ◯ - Ligand Based
Gray Fill - Manual Intervention
Orange Outline - Machine Learning
Legend
△ - Structure Based; ◯ - Ligand Based
Gray Fill - Manual Intervention
Orange Outline - Machine Learning
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 |
---|---|---|---|---|---|---|---|---|---|---|
fzc8x | 154 | 0.16 | 0.05 | 0.24 | 0.08 | chembl/knime-rf | knime | ligand_based_scoring | ||
xik76 | Benjamin Brown | Jens meiler | 154 | 0.22 | 0.06 | 0.32 | 0.08 | bcl standard ann qsar | bcl v3.5, corina v4.1.0 | ligand_based_scoring |
aurst | Dima Kozakov | Dima kozakov | 154 | 0.11 | 0.05 | 0.17 | 0.08 | gradientboostingregressor | rdkit, sklearn | ligand_based_scoring |
vxcej | Thomas Evangelidis | Thomas evangelidis | 154 | 0.17 | 0.06 | 0.25 | 0.08 | deepscaffopt_fcfp_ecfp_2dpp_rdk5 | deepscaffopt | ligand_based_scoring |
ep83d | Thomas Evangelidis | Thomas evangelidis | 154 | 0.2 | 0.05 | 0.28 | 0.08 | deepscaffopt_onlyfcfp | deepscaffopt | ligand_based_scoring |
r6xwr | Thomas Evangelidis | Thomas evangelidis | 154 | 0.17 | 0.06 | 0.25 | 0.08 | deepscaffopt_fcfp_ecfp | deepscaffopt | ligand_based_scoring |
x073s | Jamal Shamsara | Jamal shamsara | 154 | 0.25 | 0.05 | 0.36 | 0.07 | qsar | python2.7, scikit-learn, rdkit | ligand_based_scoring |
qbia3 | 154 | 0.23 | 0.05 | 0.33 | 0.07 | neural network model / ecfp | rdkit (2018.03.4), keras (2.2.2) | ligand_based_scoring | ||
y2fc4 | Benjamin Brown | Jens meiler | 154 | 0.21 | 0.05 | 0.3 | 0.08 | bcl standard ann qsar | bcl v3.5, corina v4.1.0 | ligand_based_scoring |
pzdop | Thomas Evangelidis | Thomas evangelidis | 154 | 0.16 | 0.06 | 0.23 | 0.08 | deepscaffopt_onlyecfp | deepscaffopt | ligand_based_scoring |
v02f4 | Xianjin Xu | Xiaoqin zou | 154 | 0 | 0.06 | 0 | 0.08 | bace1_cnnscore | tensorflow | structure_based_scoring |
bf27q | Andre Stander | Dr andre stander | 154 | 0.1 | 0.06 | 0.15 | 0.09 | grambina | grambina, amber, gromacs, chimera, rdkit | structure_based_scoring |
jivcs | Oleg Stroganov | Biomoltech 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 Chen | Chen Pin | 154 | -0.04 | 0.05 | -0.07 | 0.08 | pin chen | schrodinger (2018-2) | structure_based_scoring |
4h85h | Polo Lam | Max 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. Ince | Hasan h. ince | 154 | -0.04 | 0.06 | -0.05 | 0.08 | drugitt docking protocol | in-house | structure_based_scoring |
n3s8g | Bogdan Iorga | Bogdan 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 Francoeur | David 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 Francoeur | David koes | 154 | -0.02 | 0.05 | -0.03 | 0.08 | aligned cnn | rdkit/gnina/smina | structure_based_scoring |
h7uaj | Bogdan Iorga | Bogdan 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 khoury | David 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 Xu | Xiaoqin zou | 154 | 0.15 | 0.06 | 0.21 | 0.08 | itscore2 | itscore | structure_based_scoring |
6nqys | Bentley Wingert | Carlos 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 Stroganov | Biomoltech inc. | 154 | 0.22 | 0.05 | 0.32 | 0.08 | lead finder dg score | lead finder 1808 | structure_based_scoring |
zrkfg | Jamal Shamsara | Jamal 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 Stroganov | Biomoltech 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 khoury | David 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 Francoeur | David koes | 154 | 0.06 | 0.06 | 0.08 | 0.08 | blind autodock vina | rdkit/gnina/smina | structure_based_scoring |
obbja | Rodrigo Quiroga | Villarreal marcos | 154 | 0.15 | 0.06 | 0.23 | 0.08 | 2vinardo-beta | rdkit / mgltools/ smina (modified) | structure_based_scoring |
o47vj | Stefano Forli | Forli | 154 | 0.19 | 0.05 | 0.29 | 0.07 | autodock-gpu / substructure filters | autodock-gpu / autodock4.2 / openbabel | structure_based_scoring |
hredm | Paul Francoeur | David koes | 154 | -0.06 | 0.05 | -0.09 | 0.08 | blind cnn | rdkit/gnina/smina | structure_based_scoring |
bqw2m | Woong-hee Shin | Daisuke 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 |