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 |