Try Boost
Accelerate your research with up to 20 hours of computing
Contact Us
Corso et al. |

DiffDock-L: Diffusion Steps, Twists, and Turns for Molecular Docking

255
19
Protein Structure and Design
Step 1: Upload your data

Upload a Protein PDB File

Drag your file(s) or upload
  • Your file can be in the following formats:pdb
    • The Protein Data Bank (PDB) data format is a standard file format used to store information about the three-dimensional structures of biological macromolecules.
or
Don’t have a file?
Use our demo data to run
Use Demo Data

Upload a Small Molecule SDF File

Drag your file(s) or upload
  • Your file can be in the following formats:sdf
    • The SDF (Structure Data File) format is used to store detailed information about small molecules, including their 3D structures and chemical properties.
or
Don’t have a file?
Use our demo data to run
Use Demo Data
Step 2: Set Parameters
10
10
100

DiffDock-L (v.1.1.3) is the latest and improved version of DiffDock, a cutting-edge method for predicting molecular docking and drug binding structures. DiffDock-L offers a major enhancement in both performance and generalization capabilities, making it a more advanced and reliable tool for drug discovery and related applications.

Example use case: Predict binding structure of a ligand to a protein for the sake of drug discovery

Technology: Diffusion

Limitation:

  • Some of the parameters were kept default. Please see this page for more details.

Metrics:

  • Please visit the paper for the model metrics.
Citation:
Corso, G., Stark, H., Jing, B., Barzilay, R., & Jaakkola, T. (n.d.). DiffDock: Diffusion steps, twists, and turns for molecular docking. https://doi.org/10.48550/arXiv.2210.01776
Released:
Dec-21-2022
Previous Job Parameters
Your previous job parameters will show up here
so you can keep track of your jobs