PerMedCoE Drug Synergy
main @ 77403c9

Workflow Type: COMPSs

Drug Synergies Screening Workflow

Table of Contents


This pipeline simulates a drug screening on personalised cell line models. It automatically builds Boolean models of interest, then uses cell lines data (expression, mutations, copy number variations) to personalise them as MaBoSS models. Finally, this pipeline simulates multiple drug intervention on these MaBoSS models, and lists drug synergies of interest.

The workflow uses the following building blocks, described in order of execution:

  1. Build model from species
  2. Personalise patient
  3. MaBoSS
  4. Print drug results

For details on individual workflow steps, see the user documentation for each building block.

GitHub repository


Building Blocks

The BuildingBlocks folder contains the script to install the Building Blocks used in the Drug Synergies Workflow.


The Workflow folder contains the workflows implementations.

Currently contains the implementation using PyCOMPSs.


The Resources folder contains a small dataset for testing purposes.


The Tests folder contains the scripts that run each Building Block used in the workflow for a small dataset. They can be executed individually without PyCOMPSs installed for testing purposes.


Local machine

This section explains the requirements and usage for the Drug Synergies Workflow in a laptop or desktop computer.


Usage steps

  1. Clone this repository:
git clone
  1. Install the Building Blocks required for the COVID19 Workflow:
  1. Get the required Building Block images from the project B2DROP:
  • Required images:
    • PhysiCell-COVID19.singularity
    • printResults.singularity
    • MaBoSS_sensitivity.singularity
    • FromSpeciesToMaBoSSModel.singularity

The path where these files are stored MUST be exported in the PERMEDCOE_IMAGES environment variable.

:warning: TIP: These containers can be built manually as follows (be patient since some of them may take some time):

  1. Clone the BuildingBlocks repository
    git clone
  2. Build the required Building Block images
    cd BuildingBlocks/Resources/images
    sudo singularity build PhysiCell-COVID19.sif PhysiCell-COVID19.singularity
    sudo singularity build printResults.sif printResults.singularity
    sudo singularity build MaBoSS_sensitivity.sif MaBoSS_sensitivity.singularity
    sudo singularity build FromSpeciesToMaBoSSModel.sif FromSpeciesToMaBoSSModel.singularity
    cd ../../..

If using PyCOMPSs in local PC (make sure that PyCOMPSs in installed):

  1. Go to Workflow/PyCOMPSs folder

    cd Workflows/PyCOMPSs
  2. Execute ./

TIP: If you want to run the workflow with a different dataset, please update the script setting the dataset variable to the new dataset folder and their file names.

MareNostrum 4

This section explains the requirements and usage for the Drug Synergies Workflow in the MareNostrum 4 supercomputer.

Requirements in MN4

  • Access to MN4

All Building Blocks are already installed in MN4, and the Drug Synergies Workflow available.

Usage steps in MN4

  1. Load the COMPSs, Singularity and permedcoe modules

    module load COMPSs/3.1
    module load singularity/3.5.2
    module use /apps/modules/modulefiles/tools/COMPSs/libraries
    module load permedcoe

    TIP: Include the loading into your ${HOME}/.bashrc file to load it automatically on the session start.

    This commands will load COMPSs and the permedcoe package which provides all necessary dependencies, as well as the path to the singularity container images (PERMEDCOE_IMAGES environment variable) and testing dataset (DRUG_SYNERGIES_WORKFLOW_DATASET environment variable).

  2. Get a copy of the pilot workflow into your desired folder

    mkdir desired_folder
    cd desired_folder
  3. Go to Workflow/PyCOMPSs folder

    cd Workflow/PyCOMPSs
  4. Execute ./

This command will launch a job into the job queuing system (SLURM) requesting 2 nodes (one node acting half master and half worker, and other full worker node) for 20 minutes, and is prepared to use the singularity images that are already deployed in MN4 (located into the PERMEDCOE_IMAGES environment variable). It uses the dataset located into ../../Resources/data folder.

:warning: TIP: If you want to run the workflow with a different dataset, please edit the script and define the appropriate dataset path.

After the execution, a results folder will be available with with Drug Synergies Workflow results.


Apache 2.0


This software has been developed for the PerMedCoE project, funded by the European Commission (EU H2020 951773).

Version History

main @ 77403c9 (earliest) Created 23rd May 2023 at 13:36 by Miguel Vazquez

Merge pull request #4 from PerMedCoE/avoid-pycompss-disable

Removed pycompss disable from tests.

Frozen main 77403c9
help Creators and Submitter
  • Javier Conejero

Views: 1197   Downloads: 110

Created: 23rd May 2023 at 13:36

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