Data & Visualizations
Various data visualizations for this jobs output data.
Metrics & Scores
Predictions are ranked by DiffDock's scoring function and ordered from best to worst prediction. Click on a row to display its prediction in the above protein viewer.
Plots
Plots and figures related to the model output
Config
The configuration that was used for this job.
| Configuration Setting | Set Value |
|---|---|
| Input Ligand | 643f19d9b19a2da5bdc371d3.sdf |
| Input Structure | 643f19d9b19a2da5bdc371d2.pdb |
| Number Samples | 100 |
Files
The following files have been produced by this job.
Download all as a zip file:
Citations
Please cite the following if you wish to publish data produced from this job.
Corso, G., Stärk, H., Jing, B., Barzilay, R., & Jaakkola, T. (2023, February 11). DiffDock: Diffusion steps, twists, and turns for Molecular Docking. arXiv.org. https://doi.org/10.48550/arXiv.2210.01776
J. Eberhardt, D. Santos-Martins, A. F. Tillack, and S. Forli. (2021). AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings. Journal of Chemical Information and Modeling.
O. Trott, A. J. Olson, AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization and multithreading, Journal of Computational Chemistry 31 (2010) 455-461
Neurosnap Inc. Accelerate your research with the latest in computational biology. Wilmington, DE, 2022. https://neurosnap.ai/.