x3t42 |
Zhe Jia | Emil alexov, feng ding |
33 |
0.28 |
0.13 |
0.36 |
0.17 |
0.33 |
0.18 |
0.79 |
0.11 |
delphi-gaussian dielectric mm/pbsa |
medusa 1.1/delphi 7.1/namd 2.11/amber 14/gaussian 09/vmd 1.9.3 protein forcefield amber14 ligand forcefield resp charges, at hf6-31g* level water model pbis-gaussian |
structure-based method |
pgjqp |
Zhe Jia | Emil alexov, feng ding |
33 |
0.15 |
0.13 |
0.19 |
0.18 |
0.39 |
0.18 |
4.73 |
0.44 |
delphi-gaussian dielectric mm/pbsa |
medusa 1.1/delphi 7.1/namd 2.11/amber 14/gaussian 09/vmd 1.9.3 protein forcefield amber14 ligand forcefield resp charges, at hf6-31g* level water model pbis-gaussian |
structure-based method |
8426y |
Zhe Jia | Emil alexov, feng ding |
33 |
0.12 |
0.13 |
0.16 |
0.18 |
0.32 |
0.19 |
4.3 |
0.45 |
delphi-gaussian dielectric mm/pbsa |
medusa 1.1/delphi 7.1/namd 2.11/amber 14/gaussian 09/vmd 1.9.3 protein forcefield amber14 ligand forcefield resp charges, at hf6-31g* level water model pbis-gaussian |
structure-based method |
dk08n |
Zhe Jia | Emil alexov, feng ding |
33 |
0.15 |
0.13 |
0.19 |
0.18 |
0.39 |
0.18 |
4.73 |
0.44 |
delphi-gaussian dielectric mm/pbsa |
medusa 1.1/delphi 7.1/namd 2.11/amber 14/gaussian 09/vmd 1.9.3 protein forcefield amber14 ligand forcefield resp charges, at hf6-31g* level water model pbis-gaussian |
structure-based method |
mhswo |
Zhe Jia | Emil alexov, feng ding |
33 |
0.12 |
0.12 |
0.16 |
0.17 |
0.32 |
0.18 |
4.3 |
0.45 |
delphi-gaussian dielectric mm/pbsa |
medusa 1.1/delphi 7.1/namd 2.11/amber 14/gaussian 09/vmd 1.9.3 protein forcefield amber14 ligand forcefield resp charges, at hf6-31g* level water model pbis-gaussian |
structure-based method |
io7fy |
Zhe Jia | Emil alexov, feng ding |
33 |
0.22 |
0.13 |
0.26 |
0.18 |
0.3 |
0.18 |
0.8 |
0.11 |
delphi-gaussian dielectric mm/pbsa |
medusa 1.1/delphi 7.1/namd 2.11/amber 14/gaussian 09/vmd 1.9.3 protein forcefield amber14 ligand forcefield resp charges, at hf6-31g* level water model pbis-gaussian |
structure-based method |
pcy3r |
| |
33 |
0.31 |
0.11 |
0.46 |
0.16 |
0.36 |
0.14 |
1.05 |
0.16 |
glide docking |
glide in 2017-2 release protein forcefield opls ligand forcefield glide water model tip3 |
structure-based method |
6247y |
Xiaoqin Zou | Xiaoqin zou |
33 |
-0.08 |
0.13 |
-0.12 |
0.18 |
-0.15 |
0.18 |
1.14 |
0.15 |
itscore2 |
itscore2 protein forcefield n/a ligand forcefield n/a water model n/a |
ligand-based score |
02zo2 |
Xiaoqin Zou | Xiaoqin zou |
33 |
0.24 |
0.12 |
0.33 |
0.17 |
0.29 |
0.16 |
1.02 |
0.14 |
itscore2 |
itscore2 protein forcefield n/a ligand forcefield n/a water model n/a |
ligand-based score |
u33j7 |
Zhe Jia | Emil alexov, feng ding |
33 |
0.14 |
0.12 |
0.17 |
0.18 |
0.3 |
0.17 |
2.67 |
0.33 |
medusa energy |
medusa 1.1 protein forcefield medusa ff ligand forcefield medusa ff water model medusa ff |
structure-based method |
rxh03 |
Zhe Jia | Emil alexov, feng ding |
33 |
0.01 |
0.13 |
0.02 |
0.18 |
0.13 |
0.17 |
2.87 |
0.34 |
medusa energy |
medusa 1.1 protein forcefield medusa ff ligand forcefield medusa ff water model medusa ff |
structure-based method |
0w5hw |
Zhe Jia | Emil alexov, feng ding |
33 |
0.14 |
0.12 |
0.17 |
0.18 |
0.3 |
0.17 |
2.67 |
0.34 |
medusa energy |
medusa 1.1 protein forcefield medusa ff ligand forcefield medusa ff water model medusa ff |
structure-based method |
ujrxj |
Zhe Jia | Emil alexov, feng ding |
33 |
0.01 |
0.12 |
0.02 |
0.18 |
0.13 |
0.17 |
2.87 |
0.34 |
medusa energy |
medusa 1.1 protein forcefield medusa ff ligand forcefield medusa ff water model medusa ff |
structure-based method |
wtfby |
Xiaoqin Zou | Xiaoqin zou |
33 |
0.17 |
0.13 |
0.25 |
0.18 |
0.2 |
0.18 |
2.66 |
0.3 |
mmpbsa |
amber11 protein forcefield amber03 ligand forcefield am1-bcc water model tip3p |
structure-based method |
kmrb7 |
| |
33 |
0.05 |
0.13 |
0.09 |
0.18 |
-0.06 |
0.2 |
2.54 |
0.44 |
mmpbsa (delphi) |
amber16 protein forcefield ff14sb ligand forcefield gaff (resp charges, at hf6-31g* level) water model tip3 |
structure-based method |
wsakg |
| |
33 |
0.03 |
0.12 |
0.02 |
0.18 |
0.1 |
0.16 |
1.88 |
0.25 |
mmpbsa (delphi) elie |
amber16 protein forcefield ff14sb ligand forcefield gaff (resp charges, at hf6-31g* level) water model tip3 |
structure-based method |
i76w6 |
| |
33 |
0.07 |
0.14 |
0.1 |
0.19 |
0.01 |
0.21 |
1.44 |
0.27 |
mmpbsa (delphi) elie |
amber16 protein forcefield ff14sb ligand forcefield gaff (resp charges, at hf6-31g* level) water model tip3 |
structure-based method |
sq0q5 |
| |
33 |
0.07 |
0.13 |
0.14 |
0.18 |
0.23 |
0.17 |
1.22 |
0.15 |
mmpbsa (delphi) scaled |
amber16 protein forcefield ff14sb ligand forcefield gaff (resp charges, at hf6-31g* level) water model tip3 |
structure-based method |
xno77 |
| |
33 |
0.04 |
0.12 |
0.07 |
0.18 |
0.12 |
0.16 |
3.67 |
0.51 |
mmpbsa_wsas (pbsa_delphi) |
amber16 protein forcefield ff14sb ligand forcefield gaff (am1-bcc charges) water model tip3p for md simulation |
structure-based method |
7oiid |
| |
33 |
0.11 |
0.13 |
0.17 |
0.18 |
0.17 |
0.18 |
3.03 |
0.34 |
mmpbsa_wsas (pbsa_delphi) |
amber16 protein forcefield ff14sb ligand forcefield gaff (am1-bcc charges) water model tip3p for md simulation |
structure-based method |
gwi23 |
Bentley Wingert | Carlos camacho |
33 |
-0.03 |
0.13 |
-0.05 |
0.18 |
-0.06 |
0.17 |
9.61 |
0.81 |
quasi-exact |
smina feb 28 2016, based on autodock vina 1.1.2 openbabel 2.3.2 pymol 1.8.4.2 omega2 2.5.1.4 python 2.7.11 matplotlib 1.5.1 scipy 0.17.0 click 6.6 protein forcefield smina docking ligand forcefield smina docking water model smina docking parameter default |
structure-based method |
owuod |
Duc Nguyen | Guo-wei wei |
33 |
-0.03 |
0.13 |
-0.03 |
0.18 |
0.06 |
0.19 |
0.95 |
0.12 |
ri-score/tdl-bp/gold/autodock vina/schrodinger |
ri-score,tdl-bp,gold,autodock vina,schrodinger protein forcefield opls3 ligand forcefield opls3 water model spc |
structure-based method |
5xsra |
Duc Nguyen | Guo-wei wei |
33 |
-0.16 |
0.12 |
-0.24 |
0.17 |
-0.17 |
0.18 |
1.02 |
0.14 |
ri-score/tdl-bp/gold/autodock vina/schrodinger |
ri-score,tdl-bp,gold,autodock vina,schrodinger protein forcefield opls3 ligand forcefield opls3 water model spc |
structure-based method |
4ekn8 |
Duc Nguyen | Guo-wei wei |
33 |
-0.1 |
0.14 |
-0.15 |
0.19 |
0.19 |
0.22 |
0.82 |
0.11 |
ri-score/tdl-bp/gold/autodock vina/schrodinger |
ri-score,tdl-bp,gold,autodock vina,schrodinger protein forcefield opls3 ligand forcefield opls3 water model spc |
structure-based method |
q2w3u |
Thomas Evangelidis | Thomas evangelidis |
33 |
0.1 |
0.14 |
0.14 |
0.19 |
0.13 |
0.19 |
0.81 |
0.12 |
scaffopt_feset1 |
ligprep v33013 scaffopt protein forcefield none ligand forcefield none water model none |
ligand-based score |
afgki |
Thomas Evangelidis | Thomas evangelidis |
33 |
0.21 |
0.12 |
0.28 |
0.17 |
0.3 |
0.16 |
0.78 |
0.11 |
scaffopt_feset2 |
ligprep v33013 scaffopt protein forcefield none ligand forcefield none water model none |
ligand-based score |
ytget |
Thomas Evangelidis | Thomas evangelidis |
33 |
0.24 |
0.12 |
0.36 |
0.16 |
0.36 |
0.15 |
0.78 |
0.12 |
scaffopt_feset3 |
ligprep v33013 scaffopt protein forcefield none ligand forcefield none water model none |
ligand-based score |
u4gdb |
Thomas Evangelidis | Thomas evangelidis |
33 |
-0.1 |
0.13 |
-0.14 |
0.18 |
-0.24 |
0.21 |
0.85 |
0.13 |
scaffopt_feset4 |
ligprep v33013 scaffopt protein forcefield none ligand forcefield none water model none |
ligand-based score |
h4acf |
Thomas Evangelidis | Thomas evangelidis |
33 |
-0.1 |
0.12 |
-0.14 |
0.18 |
-0.16 |
0.2 |
2.45 |
0.35 |
scaffopt_feset5 |
ligprep v33013 scaffopt protein forcefield none ligand forcefield none water model none |
ligand-based score |
qj78i |
Zixuan Cang | Guo-wei wei |
33 |
0.02 |
0.13 |
0.02 |
0.19 |
0.2 |
0.21 |
0.83 |
0.11 |
tdl-bp/ri-score/gold/autodock-vina |
pqb2pqr, javaplex, r-tda, scikit-learn protein forcefield charmm ligand forcefield na water model na |
structure-based method |
5wetf |
Zixuan Cang | Guo-wei wei |
33 |
-0.22 |
0.13 |
-0.27 |
0.19 |
-0.03 |
0.21 |
0.94 |
0.13 |
tml-bp(consensus)/ri-score/gold/autodock-vina |
pqb2pqr, javaplex, r-tda, scikit-learn protein forcefield charmm ligand forcefield na water model na |
structure-based method |
fomca |
Zixuan Cang | Guo-wei wei |
33 |
0.07 |
0.13 |
0.12 |
0.18 |
0.22 |
0.18 |
0.85 |
0.12 |
tml-bp/ri-score/gold/autodock-vina |
pqb2pqr, javaplex, r-tda, scikit-learn protein forcefield charmm ligand forcefield na water model na |
structure-based method |
htyn8 |
Zixuan Cang | Guo-wei wei |
33 |
0.02 |
0.13 |
0.02 |
0.18 |
0.17 |
0.22 |
0.91 |
0.12 |
tml-bp/ri-score/gold/autodock-vina |
pqb2pqr, javaplex, r-tda, scikit-learn protein forcefield charmm ligand forcefield na water model na |
structure-based method |
uupz8 |
Xiaoqin Zou | Xiaoqin zou |
33 |
0.1 |
0.13 |
0.13 |
0.18 |
0.15 |
0.17 |
0.84 |
0.13 |
vina score |
vina score protein forcefield n/a ligand forcefield n/a water model n/a |
structure-based method |
0ri8v |
Xiaoqin Zou | Xiaoqin zou |
33 |
0.12 |
0.13 |
0.18 |
0.18 |
0.18 |
0.16 |
1.02 |
0.13 |
vina score |
vina score protein forcefield n/a ligand forcefield n/a water model n/a |
structure-based method |