- HADDOCK server status for docking run /4242424242/76693-pharm-based-small-molecule
- Status: FINISHED
- Your HADDOCK run has successfully completed. The complete run can be downloaded as a gzipped tar file here. The file containing your docking parameters is here.
- Please cite the following paper in your work:
G.C.P van Zundert, J.P.G.L.M. Rodrigues, M. Trellet, C. Schmitz, P.L. Kastritis, E. Karaca, A.S.J. Melquiond, M. van Dijk, S.J. de Vries and A.M.J.J. Bonvin (2016).
"The HADDOCK2.2 webserver: User-friendly integrative modeling of biomolecular complexes."
J. Mol. Biol., 428, 720-725 (2015).
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- Summary
- HADDOCK clustered 20 structures in 10 cluster(s), which represents 10.0 % of the water-refined models HADDOCK generated. Note that currently the maximum number of models considered for clustering is 200.
- WARNING: Clustering with default parameters did not produce any cluster, cluster minimum size went from 4 to
- The statistics of the top 10 clusters are shown below. The top cluster is the most reliable according to HADDOCK.
Its Z-score indicates how many standard deviations from the average this cluster is located in terms of score
(the more negative the better).
- A graphical representation of the results is also provided at the bottom of the page.
- Cluster 1
HADDOCK score |
-64.1 +/- 0.0 |
Cluster size |
1 |
RMSD from the overall lowest-energy structure |
0.0 +/- 0.0 |
Van der Waals energy |
-41.1 +/- 0.0 |
Electrostatic energy |
-8.6 +/- 0.0 |
Desolvation energy |
-6.8 +/- 0.0 |
Restraints violation energy |
3.8 +/- 0.00 |
Buried Surface Area |
794.0 +/- 0.0 |
Z-Score |
-2.2 |
- Cluster 2
HADDOCK score |
-63.9 +/- 0.0 |
Cluster size |
1 |
RMSD from the overall lowest-energy structure |
0.1 +/- 0.0 |
Van der Waals energy |
-41.3 +/- 0.0 |
Electrostatic energy |
-8.3 +/- 0.0 |
Desolvation energy |
-6.8 +/- 0.0 |
Restraints violation energy |
4.1 +/- 0.00 |
Buried Surface Area |
790.9 +/- 0.0 |
Z-Score |
-1.5 |
- Cluster 3
HADDOCK score |
-63.5 +/- 0.0 |
Cluster size |
1 |
RMSD from the overall lowest-energy structure |
0.1 +/- 0.0 |
Van der Waals energy |
-41.0 +/- 0.0 |
Electrostatic energy |
-8.4 +/- 0.0 |
Desolvation energy |
-6.6 +/- 0.0 |
Restraints violation energy |
4.6 +/- 0.00 |
Buried Surface Area |
796.7 +/- 0.0 |
Z-Score |
-0.1 |
- Cluster 4
HADDOCK score |
-63.5 +/- 0.0 |
Cluster size |
1 |
RMSD from the overall lowest-energy structure |
0.2 +/- 0.0 |
Van der Waals energy |
-40.9 +/- 0.0 |
Electrostatic energy |
-7.4 +/- 0.0 |
Desolvation energy |
-7.5 +/- 0.0 |
Restraints violation energy |
2.7 +/- 0.00 |
Buried Surface Area |
786.4 +/- 0.0 |
Z-Score |
-0.1 |
- Cluster 5
HADDOCK score |
-63.4 +/- 0.0 |
Cluster size |
1 |
RMSD from the overall lowest-energy structure |
0.2 +/- 0.0 |
Van der Waals energy |
-41.2 +/- 0.0 |
Electrostatic energy |
-7.3 +/- 0.0 |
Desolvation energy |
-7.4 +/- 0.0 |
Restraints violation energy |
4.5 +/- 0.00 |
Buried Surface Area |
795.4 +/- 0.0 |
Z-Score |
0.1 |
- Cluster 6
HADDOCK score |
-63.4 +/- 0.0 |
Cluster size |
1 |
RMSD from the overall lowest-energy structure |
0.2 +/- 0.0 |
Van der Waals energy |
-40.5 +/- 0.0 |
Electrostatic energy |
-8.4 +/- 0.0 |
Desolvation energy |
-7.1 +/- 0.0 |
Restraints violation energy |
5.3 +/- 0.00 |
Buried Surface Area |
782.1 +/- 0.0 |
Z-Score |
0.3 |
- Cluster 7
HADDOCK score |
-63.3 +/- 0.0 |
Cluster size |
1 |
RMSD from the overall lowest-energy structure |
0.2 +/- 0.0 |
Van der Waals energy |
-41.0 +/- 0.0 |
Electrostatic energy |
-7.6 +/- 0.0 |
Desolvation energy |
-7.3 +/- 0.0 |
Restraints violation energy |
4.9 +/- 0.00 |
Buried Surface Area |
785.0 +/- 0.0 |
Z-Score |
0.7 |
- Cluster 8
HADDOCK score |
-63.2 +/- 0.0 |
Cluster size |
1 |
RMSD from the overall lowest-energy structure |
0.1 +/- 0.0 |
Van der Waals energy |
-40.8 +/- 0.0 |
Electrostatic energy |
-8.2 +/- 0.0 |
Desolvation energy |
-6.8 +/- 0.0 |
Restraints violation energy |
4.4 +/- 0.00 |
Buried Surface Area |
786.5 +/- 0.0 |
Z-Score |
0.9 |
- Cluster 9
HADDOCK score |
-63.2 +/- 0.0 |
Cluster size |
1 |
RMSD from the overall lowest-energy structure |
0.2 +/- 0.0 |
Van der Waals energy |
-40.3 +/- 0.0 |
Electrostatic energy |
-8.4 +/- 0.0 |
Desolvation energy |
-6.9 +/- 0.0 |
Restraints violation energy |
4.0 +/- 0.00 |
Buried Surface Area |
809.2 +/- 0.0 |
Z-Score |
0.9 |
- Cluster 10
HADDOCK score |
-63.2 +/- 0.0 |
Cluster size |
1 |
RMSD from the overall lowest-energy structure |
0.2 +/- 0.0 |
Van der Waals energy |
-40.9 +/- 0.0 |
Electrostatic energy |
-7.6 +/- 0.0 |
Desolvation energy |
-7.2 +/- 0.0 |
Restraints violation energy |
4.6 +/- 0.00 |
Buried Surface Area |
791.9 +/- 0.0 |
Z-Score |
1.1 |
/trinity/home/enmr/csb_webserver/data/results/haddock24/4242424242/76693-pharm-based-small-molecule/structures/it1
Processing done
/trinity/home/enmr/csb_webserver/data/results/haddock24/4242424242/76693-pharm-based-small-molecule/structures/it1/analysis
Note that HADDOCK results are deleted after one week.