4u5ey |
Zixuan Cang | Guo-wei wei |
11 |
0.02 |
0.25 |
0.04 |
0.33 |
0.17 |
0.31 |
1.06 |
0.23 |
tml&tdl-bp/ri-score/gold/autodock-vina |
pqb2pqr, javaplex, r-tda, scikit-learn protein forcefield charmm ligand forcefield na water model na |
structure-based score |
2b8yq |
Xiaoqin Zou | Xiaoqin zou |
11 |
-0.56 |
0.19 |
-0.7 |
0.23 |
-0.69 |
0.19 |
3.04 |
0.62 |
mmpbsa |
amber11 protein forcefield amber03 force field ligand forcefield generalized amber force field (gaff) (am1-bcc charges) water model tip3p |
structure-based score |
ouror |
Duc Nguyen | Guo-wei wei |
11 |
-0.09 |
0.24 |
-0.08 |
0.32 |
-0.06 |
0.3 |
1.22 |
0.22 |
ri-score-k1-v/tdl-bp/autodock vina |
ri-score,tdl-bp,autodock vina,schrodinger protein forcefield opls3 ligand forcefield opls3 water model spc |
structure-based score |
who6p |
Duc Nguyen | Guo-wei wei |
11 |
0.16 |
0.28 |
0.25 |
0.36 |
0.06 |
0.35 |
1.1 |
0.2 |
ri-score-k1-v/tdl-bp/autodock vina |
ri-score,tdl-bp,autodock vina,schrodinger protein forcefield opls3 ligand forcefield opls3 water model spc |
structure-based score |
tf5ts |
Duc Nguyen | Guo-wei wei |
11 |
-0.31 |
0.23 |
-0.4 |
0.29 |
-0.37 |
0.28 |
1.34 |
0.26 |
ri-score-k1/tdl-bp/autodock vina |
ri-score,tdl-bp,autodock vina,schrodinger protein forcefield opls3 ligand forcefield opls3 water model spc |
structure-based score |
bkeem |
Zixuan Cang | Guo-wei wei |
11 |
-0.02 |
0.22 |
0.02 |
0.3 |
-0.09 |
0.28 |
1.12 |
0.21 |
tml&tdl-bp/ri-score/gold/autodock-vina |
pqb2pqr, javaplex, r-tda, scikit-learn protein forcefield charmm ligand forcefield na water model na |
structure-based score |
70j6z |
Duc Nguyen | Guo-wei wei |
11 |
-0.31 |
0.2 |
-0.5 |
0.26 |
-0.38 |
0.22 |
1.35 |
0.23 |
ri-score-k1/tdl-bp/autodock vina |
ri-score,tdl-bp,autodock vina,schrodinger protein forcefield opls3 ligand forcefield opls3 water model spc |
structure-based score |