5q575 |
Thomas Evangelidis | Thomas evangelidis |
19 |
-0.16 |
0.17 |
-0.18 |
0.23 |
scaffopt_md1ns_score7 |
ligprep v33013 scaffopt |
structure-based scoring |
qkqsm |
| |
19 |
0.15 |
0.18 |
0.22 |
0.24 |
amber/mmpbsa/elie |
amber method 4 |
structure-based scoring |
ju2xy |
| |
19 |
0.2 |
0.17 |
0.27 |
0.23 |
amber/mmpbsa/elie |
amber method 1 |
structure-based scoring |
q2k8y |
Polo Lam | Max totrov |
19 |
0.23 |
0.17 |
0.33 |
0.23 |
icm/apf 3d qsar |
molsoft icm 3.8-7 |
structure-based scoring |
bzokd |
Jocelyn Sunseri | David koes |
19 |
0.3 |
0.17 |
0.4 |
0.22 |
autodock vina baseline |
docking performed with smina static binary available at https//sourceforge.net/projects/smina/files/ with default scoring function, conformer generation performed with rdkit via https//github.com/dkoes/rdkit-scripts/rdconf.py, ensemble of receptors chosen via pocketome. |
structure-based scoring |
e4emg |
Thomas Evangelidis | Thomas evangelidis |
19 |
0.15 |
0.18 |
0.2 |
0.24 |
scaffopt_md100ps_score4 |
ligprep v33013 scaffopt |
structure-based scoring |
82caf |
Manon R̩au | Matthieu montes |
19 |
-0.18 |
0.17 |
-0.3 |
0.23 |
corina-smina-hyde |
hyde (seesar 2016-12-08) |
structure-based scoring |
ymv87 |
Duc Nguyen | Guo-wei wei |
19 |
0.49 |
0.15 |
0.66 |
0.2 |
ri-score-k1/tdl-bp/autodock vina |
ri-score/tdl-bp/autodock vina |
structure-based scoring |
ytpea |
Alejandro Varela rial | Computational biophysics |
19 |
-0.18 |
0.18 |
-0.2 |
0.24 |
kdeep-maxalign |
kdeep |
structure-based scoring |
3rq3v |
Manon R̩au | Matthieu montes |
19 |
-0.18 |
0.17 |
-0.3 |
0.23 |
corina-manual-hyde |
hyde (seesar 2016-12-08) |
structure-based scoring |
ged3j |
Thomas Evangelidis | Thomas evangelidis |
19 |
-0.23 |
0.16 |
-0.27 |
0.23 |
scaffopt_md5ns_score7 |
ligprep v33013 scaffopt |
structure-based scoring |
yf20t |
Zixuan Cang | Guo-wei wei |
19 |
0.4 |
0.16 |
0.51 |
0.21 |
tml&tdl-bp/ri-score/gold/autodock-vina |
schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn |
structure-based scoring |
sdrvf |
Zixuan Cang | Guo-wei wei |
19 |
0.4 |
0.15 |
0.51 |
0.21 |
tml&tdl-bp/ri-score/gold/autodock-vina |
schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn |
structure-based scoring |
nmwas |
Thomas Evangelidis | Thomas evangelidis |
19 |
0.08 |
0.18 |
0.11 |
0.25 |
scaffopt_md1ns_score4 |
ligprep v33013 scaffopt |
structure-based scoring |
c5evt |
Manon R̩au | Matthieu montes |
19 |
-0.18 |
0.17 |
-0.3 |
0.23 |
corina-smina-hyde |
hyde (seesar 2016-12-08) |
structure-based scoring |
ahjs8 |
Thomas Evangelidis | Thomas evangelidis |
19 |
-0.09 |
0.17 |
-0.11 |
0.23 |
scaffopt_md100ps_score6 |
ligprep v33013 scaffopt |
structure-based scoring |
72jcr |
Jonathan Bohmann | Medicinal and process chemistry |
19 |
0.16 |
0.16 |
0.23 |
0.23 |
rhodium hts |
rhodium hts 380e9-x9 |
structure-based scoring |
c5x0g |
Thomas Evangelidis | Thomas evangelidis |
19 |
0.17 |
0.17 |
0.22 |
0.23 |
scaffopt_md100ps_score8 |
ligprep v33013 scaffopt |
structure-based scoring |
0uw5s |
Xiaoqin Zou | Xiaoqin zou |
19 |
-0.07 |
0.18 |
-0.1 |
0.24 |
itscore2 |
itscore2 |
structure-based scoring |
wpted |
Thomas Evangelidis | Thomas evangelidis |
19 |
-0.18 |
0.17 |
-0.27 |
0.23 |
scaffopt_md1ns_score6 |
ligprep v33013 scaffopt |
structure-based scoring |
mamxv |
Bentley Wingert | Carlos camacho |
19 |
0.18 |
0.16 |
0.28 |
0.22 |
dock_cross |
smina feb 28 2016, based on autodock vina 1.1.2 openbabel 2.3.2 pymol 1.8.4.2 python 2.7.11 matplotlib 1.5.1 scipy 0.17.0 click 6.6 |
structure-based scoring |
jphve |
Thomas Evangelidis | Thomas evangelidis |
19 |
0.1 |
0.17 |
0.09 |
0.23 |
scaffopt_md5ns_score8 |
ligprep v33013 scaffopt |
structure-based scoring |
utbio |
Manon R̩au | Matthieu montes |
19 |
-0.18 |
0.17 |
-0.3 |
0.23 |
corina-smina-hyde |
hyde (seesar 2016-12-08) |
structure-based scoring |
aiems |
Bentley Wingert | Carlos camacho |
19 |
0.28 |
0.17 |
0.41 |
0.23 |
align_close |
smina feb 28 2016, based on autodock vina 1.1.2 openbabel 2.3.2 pymol 1.8.4.2 python 2.7.11 matplotlib 1.5.1 scipy 0.17.0 click 6.6 |
structure-based scoring |
r27n0 |
Bentley Wingert | Carlos camacho |
19 |
-0.01 |
0.17 |
-0.07 |
0.24 |
min_cross |
smina feb 28 2016, based on autodock vina 1.1.2 openbabel 2.3.2 pymol 1.8.4.2 python 2.7.11 matplotlib 1.5.1 scipy 0.17.0 click 6.6 |
structure-based scoring |
winxm |
Thomas Evangelidis | Thomas evangelidis |
19 |
0.09 |
0.17 |
0.09 |
0.23 |
scaffopt_md1ns_score8 |
ligprep v33013 scaffopt |
structure-based scoring |
suv4t |
Bentley Wingert | Carlos camacho |
19 |
0.14 |
0.18 |
0.19 |
0.24 |
align_cross |
smina feb 28 2016, based on autodock vina 1.1.2 openbabel 2.3.2 pymol 1.8.4.2 python 2.7.11 matplotlib 1.5.1 scipy 0.17.0 click 6.6 |
structure-based scoring |
dzgy3 |
Manon R̩au | Matthieu montes |
19 |
-0.18 |
0.17 |
-0.3 |
0.23 |
corina-smina-hyde |
hyde (seesar 2016-12-08) |
structure-based scoring |
pgrod |
Zixuan Cang | Guo-wei wei |
19 |
0.4 |
0.16 |
0.51 |
0.21 |
tml&tdl-bp/ri-score/gold/autodock-vina |
schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn |
structure-based scoring |
pnuar |
Xiaoqin Zou | Xiaoqin zou |
19 |
0.02 |
0.17 |
0.03 |
0.24 |
mmpbsa |
amber11 |
structure-based scoring |
6jekk |
Duc Nguyen | Guo-wei wei |
19 |
0.54 |
0.15 |
0.71 |
0.19 |
ri-score-k1/tdl-bp/autodock vina |
ri-score/tdl-bp/autodock vina |
structure-based scoring |
0y60p |
| |
19 |
0.18 |
0.18 |
0.26 |
0.24 |
amber/mmpbsa/elie |
amber method 2 |
structure-based scoring |
vo0rj |
Jocelyn Sunseri | David koes |
19 |
0.16 |
0.17 |
0.2 |
0.24 |
cnn docking with scoring model ranking |
docking performed with gnina commit b3fa6ae13fc6b42924f49b2d751d68f1bc14bc08 available from https//github.com/gnina/gnina , conformer generation performed with rdkit via https//github.com/dkoes/rdkit-scripts/rdconf.py, ensemble of receptors chosen via pocketome. |
structure-based scoring |
0rsgu |
Manon R̩au | Matthieu montes |
19 |
-0.18 |
0.17 |
-0.3 |
0.23 |
corina-smina-hyde |
hyde (seesar 2016-12-08) |
structure-based scoring |
us47h |
Jocelyn Sunseri | David koes |
19 |
0.25 |
0.16 |
0.38 |
0.22 |
cnn docking with affinity model ranking |
docking performed with gnina commit b3fa6ae13fc6b42924f49b2d751d68f1bc14bc08 available from https//github.com/gnina/gnina , conformer generation performed with rdkit via https//github.com/dkoes/rdkit-scripts/rdconf.py, ensemble of receptors chosen via pocketome. |
structure-based scoring |
3pj6r |
Thomas Evangelidis | Thomas evangelidis |
19 |
-0.04 |
0.17 |
-0.08 |
0.24 |
scaffopt_md5ns_score9 |
ligprep v33013 scaffopt |
structure-based scoring |
zuqyu |
Thomas Evangelidis | Thomas evangelidis |
19 |
-0.1 |
0.17 |
-0.15 |
0.24 |
scaffopt_md5ns_score1 |
ligprep v33013 scaffopt |
structure-based scoring |
28doa |
Alejandro Varela rial | Computational biophysics |
19 |
-0.03 |
0.17 |
-0.1 |
0.23 |
kdeep-maxalign-minenergy |
kdeep, acemd3, rdock |
structure-based scoring |
57ic5 |
Bentley Wingert | Carlos camacho |
19 |
0.1 |
0.17 |
0.12 |
0.23 |
min_cross |
smina feb 28 2016, based on autodock vina 1.1.2 openbabel 2.3.2 pymol 1.8.4.2 python 2.7.11 matplotlib 1.5.1 scipy 0.17.0 click 6.6 |
structure-based scoring |
0jqya |
Xiaoqin Zou | Xiaoqin zou |
19 |
0.23 |
0.17 |
0.32 |
0.23 |
vina score |
vina score |
structure-based scoring |
64egd |
Thomas Evangelidis | Thomas evangelidis |
19 |
0.09 |
0.17 |
0.15 |
0.24 |
scaffopt_md1ns_score1 |
ligprep v33013 scaffopt |
structure-based scoring |
e3r6j |
Thomas Evangelidis | Thomas evangelidis |
19 |
-0.04 |
0.18 |
-0.08 |
0.24 |
scaffopt_md5ns_score4 |
ligprep v33013 scaffopt |
structure-based scoring |
rp8z7 |
Xiaoqin Zou | Xiaoqin zou |
19 |
0.1 |
0.17 |
0.13 |
0.24 |
vina score |
vina score |
structure-based scoring |
8mwbq |
Jonathan Bohmann | Medicinal and process chemistry |
19 |
0.34 |
0.15 |
0.52 |
0.21 |
rhodium hts |
rhodium hts 380e9-x9 |
structure-based scoring |
87zi5 |
Thomas Evangelidis | Thomas evangelidis |
19 |
-0.11 |
0.16 |
-0.19 |
0.23 |
scaffopt_md100ps_score1 |
ligprep v33013 scaffopt |
structure-based scoring |
2fyqj |
Bentley Wingert | Carlos camacho |
19 |
0.47 |
0.15 |
0.62 |
0.21 |
dock_close |
smina feb 28 2016, based on autodock vina 1.1.2 openbabel 2.3.2 pymol 1.8.4.2 python 2.7.11 matplotlib 1.5.1 scipy 0.17.0 click 6.6 |
structure-based scoring |
ew7jj |
Xiaoqin Zou | Xiaoqin zou |
19 |
0.14 |
0.16 |
0.2 |
0.23 |
itscore2 |
itscore2 |
structure-based scoring |
pf7ru |
Corentin/bryan/loic/dylan Bedart/dafniet/dreano/serillon | M2 isdd students - paris-diderot university |
19 |
0.3 |
0.15 |
0.49 |
0.21 |
m2isdd_protocol |
mgltools 1.5.6 / autodocktools 1.5.6 / open babel 2.3.2 / open-source pymol 1.7.x / knime 3.4.0 + vsprep (gally, j. m., bourg, s., do, q.-t., aci-s̬che, s., bonnet, p., mol. inf., 36, 1700023 (2017)) / autodock vina 1.1.2 |
structure-based scoring |
r8m2d |
Thomas Evangelidis | Thomas evangelidis |
19 |
-0.1 |
0.16 |
-0.1 |
0.23 |
scaffopt_md100ps_score7 |
ligprep v33013 scaffopt |
structure-based scoring |
wr7fr |
| |
19 |
0.18 |
0.17 |
0.27 |
0.23 |
pose filter ensemble (pfe) plus chemguass4 scoring method |
discovery studio 2017/omega 2.5/oedocking 3.0/pfe |
structure-based scoring |
v7vfg |
Alexandre Bonvin | Alexandre bonvin |
19 |
-0.07 |
0.17 |
-0.07 |
0.24 |
haddock/prodigy scoring protocol |
haddock2.2 webserver / devel version of prodigy-lig |
structure-based scoring |
ya3fb |
Jocelyn Sunseri | David koes |
19 |
0.16 |
0.17 |
0.2 |
0.23 |
autodock vina docking with cnn scoring model rescoring |
docking performed with smina static binary available at https//sourceforge.net/projects/smina/files/ with default scoring function, then rescoring performed using gnina commit b3fa6ae13fc6b42924f49b2d751d68f1bc14bc08 available from https//github.com/gnina/gnina and the default cnn scoring model, conformer generation performed with rdkit via https//github.com/dkoes/rdkit-scripts/rdconf.py, ensemble of receptors chosen via pocketome. |
structure-based scoring |
mwpoo |
| |
19 |
0.24 |
0.18 |
0.28 |
0.24 |
amber/mmpbsa/elie |
amber method 1 |
structure-based scoring |
0usne |
Thomas Evangelidis | Thomas evangelidis |
19 |
-0.17 |
0.17 |
-0.23 |
0.23 |
scaffopt_md5ns_score6 |
ligprep v33013 scaffopt |
structure-based scoring |
onria |
Maria Kadukova | Sergei grudinin |
19 |
0.33 |
0.16 |
0.42 |
0.22 |
convex-pl/autodock vina 2 |
openbabel/rdkit/convex-pl/autodock vina/pymol |
structure-based scoring |
gaizz |
| |
19 |
0.28 |
0.17 |
0.38 |
0.23 |
amber/mmpbsa/elie |
amber method 1 |
structure-based scoring |
354pj |
Bentley Wingert | Carlos camacho |
19 |
0.36 |
0.17 |
0.44 |
0.23 |
align_cross |
smina feb 28 2016, based on autodock vina 1.1.2 openbabel 2.3.2 pymol 1.8.4.2 python 2.7.11 matplotlib 1.5.1 scipy 0.17.0 click 6.6 |
structure-based scoring |
mht0p |
Zixuan Cang | Guo-wei wei |
19 |
0.4 |
0.15 |
0.51 |
0.21 |
tml&tdl-bp/ri-score/gold/autodock-vina |
schrodinger, gold, autodock vina, r-tda, javaplex, scikit-learn |
structure-based scoring |
r63dp |
Duc Nguyen | Guo-wei wei |
19 |
0.31 |
0.17 |
0.4 |
0.23 |
ri-score-k1-v/tdl-bp/autodock vina |
ri-score/tdl-bp/autodock vina |
structure-based scoring |
ouj30 |
Thomas Evangelidis | Thomas evangelidis |
19 |
0.08 |
0.18 |
0.11 |
0.24 |
scaffopt_md1ns_score9 |
ligprep v33013 scaffopt |
structure-based scoring |
k84ej |
Manon R̩au | Matthieu montes |
19 |
-0.18 |
0.17 |
-0.3 |
0.23 |
corina-smina-hyde |
hyde (seesar 2016-12-08) |
structure-based scoring |
5d0rq |
Duc Nguyen | Guo-wei wei |
19 |
0.15 |
0.16 |
0.24 |
0.23 |
ri-score-k1-v/tdl-bp/autodock vina |
ri-score/tdl-bp/autodock vina |
structure-based scoring |
zy8nj |
Manon R̩au | Matthieu montes |
19 |
-0.18 |
0.17 |
-0.3 |
0.23 |
corina-smina-hyde |
hyde (seesar 2016-12-08) |
structure-based scoring |
fugpp |
Thomas Evangelidis | Thomas evangelidis |
19 |
0.15 |
0.18 |
0.2 |
0.24 |
scaffopt_md100ps_score9 |
ligprep v33013 scaffopt |
structure-based scoring |
zs02r |
Maria Kadukova | Sergei grudinin |
19 |
0.28 |
0.16 |
0.39 |
0.23 |
convex-pl/autodock vina 1 |
openbabel/rdkit/convex-pl/autodock vina/pymol |
structure-based scoring |
y0ivb |
Jocelyn Sunseri | David koes |
19 |
0.25 |
0.16 |
0.38 |
0.22 |
autodock vina docking with cnn affinity model rescoring |
docking performed with smina static binary available at https//sourceforge.net/projects/smina/files/ with default scoring function, then rescoring performed using gnina commit b3fa6ae13fc6b42924f49b2d751d68f1bc14bc08 available from https//github.com/gnina/gnina and the default cnn affinity model, conformer generation performed with rdkit via https//github.com/dkoes/rdkit-scripts/rdconf.py, ensemble of receptors chosen via pocketome. |
structure-based scoring |
jj4w4 |
Manon R̩au | Matthieu montes |
19 |
-0.18 |
0.17 |
-0.3 |
0.23 |
corina-smina-hyde |
hyde (seesar 2016-12-08) |
structure-based scoring |
soaxd |
Thomas Evangelidis | Thomas evangelidis |
19 |
-0.08 |
0.17 |
-0.07 |
0.24 |
scaffopt_stage2_ligscore1 |
ligprep v33013 scaffopt |
ligand-based scoring |
2dt4n |
Thomas Evangelidis | Thomas evangelidis |
19 |
0.09 |
0.17 |
0.1 |
0.24 |
scaffopt_stage2_ligscore10 |
ligprep v33013 scaffopt |
ligand-based scoring |
ci7sz |
Thomas Evangelidis | Thomas evangelidis |
19 |
-0.1 |
0.17 |
-0.15 |
0.23 |
scaffopt_srage2_ligscore6 |
ligprep v33013 scaffopt |
ligand-based scoring |
3c3tz |
Thomas Evangelidis | Thomas evangelidis |
19 |
0.03 |
0.17 |
0.01 |
0.24 |
scaffopt_stage2_ligscore8 |
ligprep v33013 scaffopt |
ligand-based scoring |
m0wbu |
Thomas Evangelidis | Thomas evangelidis |
19 |
0.18 |
0.18 |
0.26 |
0.24 |
scaffopt_stage2_ligscore5 |
ligprep v33013 scaffopt |
ligand-based scoring |
m6yb2 |
Thomas Evangelidis | Thomas evangelidis |
19 |
0.08 |
0.18 |
0.12 |
0.25 |
scaffopt_stage2_ligscore4 |
ligprep v33013 scaffopt |
ligand-based scoring |
t7ihr |
Thomas Evangelidis | Thomas evangelidis |
19 |
-0.18 |
0.17 |
-0.19 |
0.23 |
scaffopt_stage2_ligscore7 |
ligprep v33013 scaffopt |
ligand-based scoring |
pi5ne |
Thomas Evangelidis | Thomas evangelidis |
19 |
0.16 |
0.18 |
0.26 |
0.24 |
scaffopt_stage2_ligscore12 |
ligprep v33013 scaffopt |
ligand-based scoring |