Possible to run locally?

[tjs-364]

Hello, I am wondering if it is possible to run ReverseDock locally in order to query more than 100 proteins in a single job.

Thank you!

[kcaliban]

Hi,

yes, you can run ReverseDock locally and change the limitations as you like.

For running locally, you will need to use Docker compose with docker-compose.yml. This essentially starts all the different services that are required for running ReverseDock on your local machine. Note that you will also have to install all the required tools described in the paper, e.g. AutoDock Vina.

The limitations can be found in here and here. You are looking for the value in Limitations.MaxReceptorAmount.

[tjs-364]

Thank you for the fast reply! I'm including a list of the tools described in the paper for anyone else interested: 1. PDBFixer software
2. Open Babel
3. pdb2pqr
4. AutoDock Vina
5. MGLTools