Perform Machine Learning Inference

To showcase the flexibility of Inductiva, this guide walks you through the process of preparing and running DiffDock — a well-known and somewhat complex Machine Learning model for molecular docking.

We chose DiffDock not only because it's widely recognized in the scientific community, but also because it's challenging to set up. By understanding how to leverage Inductiva to run DiffDock, you’ll be well-equipped to do the same with the software of your choice.

Why Run DiffDock on Inductiva?

Running DiffDock on Inductiva offers significant advantages for large-scale computational tasks:

• Massive parallelization: You can run hundreds of DiffDock instances simultaneously on cloud GPUs, allowing you to explore millions of protein-ligand pairs quickly and efficiently.
• Cost-effective resources: Because DiffDock requires only inference (rather than model training), it can run on relatively inexpensive GPUs, making it ideal for large-scale screening tasks without high computational costs.

By running DiffDock—or any software of your choice — on Inductiva, you can harness the power of cloud computing while ensuring that your workflow scales seamlessly with your needs! ⚡️