4q3va |
Duc Nguyen | Guo-wei wei |
6 |
0.07 |
0.32 |
0.09 |
0.42 |
0 |
0.37 |
1.29 |
0.38 |
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 |
3jbyj |
Zixuan Cang | Guo-wei wei |
6 |
0.2 |
0.43 |
0.26 |
0.51 |
0.33 |
0.57 |
1.2 |
0.37 |
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 |
hwnab |
Duc Nguyen | Guo-wei wei |
6 |
0.6 |
0.32 |
0.77 |
0.36 |
0.55 |
0.35 |
1.19 |
0.39 |
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 |
80o3h |
Xiaoqin Zou | Xiaoqin zou |
6 |
-0.73 |
0.32 |
-0.83 |
0.34 |
-0.8 |
0.31 |
3.53 |
1.11 |
mmpbsa |
amber11 protein forcefield amber03 force field ligand forcefield generalized amber force field (gaff) (am1-bcc charges) water model tip3p |
structure-based score |
6y62v |
Duc Nguyen | Guo-wei wei |
6 |
0.07 |
0.44 |
-0.03 |
0.52 |
0.13 |
0.61 |
1.24 |
0.39 |
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 |
5g8ed |
Zixuan Cang | Guo-wei wei |
6 |
0.47 |
0.36 |
0.54 |
0.42 |
0.69 |
0.42 |
1.02 |
0.33 |
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 |
3x38n |
Duc Nguyen | Guo-wei wei |
6 |
0.33 |
0.33 |
0.54 |
0.41 |
0.48 |
0.38 |
1.16 |
0.37 |
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 |