API - Documentation

Here we offer an API (Application Programming Interface) to assist users in integrating pdCSM-PPI into their research pipelines.

In summary, all jobs submitted to our server are labelled with a unique ID which is used to query the status of the job.

Job Submission - Single SMILES https://biosig.lab.uq.edu.au/pdcsm_ppi/api/predict
POST

Arguments

  • smiles_string (optional) - Single SMILES string
  • email (optional) - Email for contact when the job is finished

Return

  • job_id - ID used for uniquely identify each job

Examples

  • curl

    $ curl https://biosig.lab.uq.edu.au/pdcsm_ppi/api/predict -X POST -i -F smiles_string="COC1=C(O)C=C2C(OC(=O)C=C2C2=CC(O)=C(O)C=C2)=C1" 
    
HTTP/1.0 200 OK
Content-Type: application/json
Content-Length: 33
Date: Wed, 10 Nov 2020 05:10:59 GMT
{
   "job_id": "159176585954"
}

  • python launch

GET - Retrieve Job Results

Arguments

  • job_id - ID used for uniquely identify each job. Generated upon submission

Return

For jobs still being processed or waiting on queue, the message below will be returned from querying this endpoint:
  • message - running
For jobs successfully processed by pdCSM-PPI, the following data will be returned:
  • prediction -

Examples

  • curl

    $ curl https://biosig.lab.uq.edu.au/pdcsm_ppi/api/predict -X GET -F job_id=15917658595 
    
{
    "COC1=C(O)C=C2C(OC(=O)C=C2C2=CC(O)=C(O)C=C2)=C1": {
        "logp": 2.59,
        "molecular_weight": 300.27,
        "number_atoms": 22,
        "number_hydrogen_acceptors": 6,
        "number_hydrogen_donors": 3,
        "number_rings": 3,
        "number_rotatable_bonds": 2,
        "pdcsm_pred_activity": 0.38,
        "pdcsm_pred_annexin_s100": "Inhibitor (0.97)",
        "pdcsm_pred_bcl2_bak": "Non-inhibitor (0.26)",
        "pdcsm_pred_brd2_ack": "Inhibitor (0.88)",
        "pdcsm_pred_bromodomain_histone": "Inhibitor (0.76)",
        "pdcsm_pred_cd4_gp120": "Inhibitor (1.0)",
        "pdcsm_pred_cd80_cd28": "Inhibitor (0.76)",
        "pdcsm_pred_cyclophilins": "Inhibitor (0.51)",
        "pdcsm_pred_fkbbp1a_fk506": "Inhibitor (0.9)",
        "pdcsm_pred_hif1a_p300": "Inhibitor (1.0)",
        "pdcsm_pred_il2_il2r": "Inhibitor (1.0)",
        "pdcsm_pred_integrins": "Inhibitor (0.87)",
        "pdcsm_pred_keap1_nrf2": "Inhibitor (0.76)",
        "pdcsm_pred_ledgf_in": "Inhibitor (0.73)",
        "pdcsm_pred_lfa_icam": "Inhibitor (1.0)",
        "pdcsm_pred_mdm2_p53": "Inhibitor (0.79)",
        "pdcsm_pred_menin_mll": "Non-inhibitor (0.45)",
        "pdcsm_pred_ras_sos1": "Inhibitor (0.66)",
        "pdcsm_pred_stat3": "Non-inhibitor (0.23)",
        "pdcsm_pred_ttr": "Non-inhibitor (0.01)",
        "pdcsm_pred_wdr5_mll": "Inhibitor (0.86)",
        "pdcsm_pred_xiap_smac": "Inhibitor (0.92)"
    }
}

  • python launch

Job Submission - List of SMILES https://biosig.lab.uq.edu.au/pdcsm_ppi/api/predict
POST

Arguments

  • smiles_file (optional) - Plain text file with list of SMILES strings one per line
  • email (optional) - Email for contact when the job is finished

Return

  • job_id - ID used for uniquely identify each job

Examples

  • curl

    $ curl https://biosig.lab.uq.edu.au/pdcsm_ppi/api/predict -X POST -i -F smiles_file=@/home/ubuntu/smiles_list.txt 
    
HTTP/1.0 200 OK
Content-Type: application/json
Content-Length: 33
Date: Wed, 10 Nov 2020 05:10:59 GMT
{
   "job_id": "159177158175"
}

  • python launch

GET - Retrieve Job Results

Arguments

  • job_id - ID used for uniquely identify each job. Generated upon submission

Return

For jobs still being processed or waiting on queue, the message below will be returned from querying this endpoint:
  • message - running
For jobs successfully processed by pdCSM-PPI, the following data will be returned:
  • Array list of results (in json format) for small molecule

Examples

  • curl

    $ curl https://biosig.lab.uq.edu.au/pdcsm_ppi/api/predict -X GET -F job_id=159177158175 
    
{
    "COC1=C(O)C(OC)=C(C=C1)C1COC2=C(C=CC(O)=C2)C1=O": {
        "logp": 2.47, 
        "molecular_weight": 316.31, 
        "number_atoms": 23, 
        "number_hydrogen_acceptors": 6, 
        "number_hydrogen_donors": 2, 
        "number_rings": 3, 
        "number_rotatable_bonds": 3, 
        "pdcsm_pred_activity": 0.36, 
        "pdcsm_pred_annexin_s100": "Inhibitor (0.57)", 
        "pdcsm_pred_bcl2_bak": "Non-inhibitor (0.4)", 
        "pdcsm_pred_brd2_ack": "Inhibitor (0.81)", 
        "pdcsm_pred_bromodomain_histone": "Inhibitor (0.77)", 
        "pdcsm_pred_cd4_gp120": "Inhibitor (1.0)", 
        "pdcsm_pred_cd80_cd28": "Inhibitor (0.91)", 
        "pdcsm_pred_cyclophilins": "Inhibitor (0.63)", 
        "pdcsm_pred_fkbbp1a_fk506": "Inhibitor (0.58)", 
        "pdcsm_pred_hif1a_p300": "Non-inhibitor (0.18)", 
        "pdcsm_pred_il2_il2r": "Inhibitor (1.0)", 
        "pdcsm_pred_integrins": "Inhibitor (0.97)", 
        "pdcsm_pred_keap1_nrf2": "Inhibitor (0.88)", 
        "pdcsm_pred_ledgf_in": "Inhibitor (0.73)", 
        "pdcsm_pred_lfa_icam": "Inhibitor (0.89)", 
        "pdcsm_pred_mdm2_p53": "Inhibitor (0.84)", 
        "pdcsm_pred_menin_mll": "Inhibitor (1.0)", 
        "pdcsm_pred_ras_sos1": "Inhibitor (0.84)", 
        "pdcsm_pred_stat3": "Non-inhibitor (0.4)", 
        "pdcsm_pred_ttr": "Inhibitor (0.58)", 
        "pdcsm_pred_wdr5_mll": "Inhibitor (0.91)", 
        "pdcsm_pred_xiap_smac": "Inhibitor (0.96)"
    }, 
    "COC1=C(O)C=C2C(OC(=O)C=C2C2=CC(O)=C(O)C=C2)=C1": {
        "logp": 2.59, 
        "molecular_weight": 300.27, 
        "number_atoms": 22, 
        "number_hydrogen_acceptors": 6, 
        "number_hydrogen_donors": 3, 
        "number_rings": 3, 
        "number_rotatable_bonds": 2, 
        "pdcsm_pred_activity": 0.38, 
        "pdcsm_pred_annexin_s100": "Inhibitor (0.97)", 
        "pdcsm_pred_bcl2_bak": "Non-inhibitor (0.26)", 
        "pdcsm_pred_brd2_ack": "Inhibitor (0.88)", 
        "pdcsm_pred_bromodomain_histone": "Inhibitor (0.76)", 
        "pdcsm_pred_cd4_gp120": "Inhibitor (1.0)", 
        "pdcsm_pred_cd80_cd28": "Inhibitor (0.76)", 
        "pdcsm_pred_cyclophilins": "Inhibitor (0.51)", 
        "pdcsm_pred_fkbbp1a_fk506": "Inhibitor (0.9)", 
        "pdcsm_pred_hif1a_p300": "Inhibitor (1.0)", 
        "pdcsm_pred_il2_il2r": "Inhibitor (1.0)", 
        "pdcsm_pred_integrins": "Inhibitor (0.87)", 
        "pdcsm_pred_keap1_nrf2": "Inhibitor (0.76)", 
        "pdcsm_pred_ledgf_in": "Inhibitor (0.73)", 
        "pdcsm_pred_lfa_icam": "Inhibitor (1.0)", 
        "pdcsm_pred_mdm2_p53": "Inhibitor (0.79)", 
        "pdcsm_pred_menin_mll": "Non-inhibitor (0.45)", 
        "pdcsm_pred_ras_sos1": "Inhibitor (0.66)", 
        "pdcsm_pred_stat3": "Non-inhibitor (0.23)", 
        "pdcsm_pred_ttr": "Non-inhibitor (0.01)", 
        "pdcsm_pred_wdr5_mll": "Inhibitor (0.86)", 
        "pdcsm_pred_xiap_smac": "Inhibitor (0.92)"
    }, 
    "OC1=CC2=C(C=C1)C(=O)C[C@H](O2)C1=CC(O)=C(O)C=C1": {
        "logp": 2.51, 
        "molecular_weight": 272.26, 
        "number_atoms": 20, 
        "number_hydrogen_acceptors": 5, 
        "number_hydrogen_donors": 3, 
        "number_rings": 3, 
        "number_rotatable_bonds": 1, 
        "pdcsm_pred_activity": 0.16, 
        "pdcsm_pred_annexin_s100": "Inhibitor (0.74)", 
        "pdcsm_pred_bcl2_bak": "Non-inhibitor (0.26)", 
        "pdcsm_pred_brd2_ack": "Inhibitor (0.82)", 
        "pdcsm_pred_bromodomain_histone": "Inhibitor (0.74)", 
        "pdcsm_pred_cd4_gp120": "Inhibitor (1.0)", 
        "pdcsm_pred_cd80_cd28": "Inhibitor (0.87)", 
        "pdcsm_pred_cyclophilins": "Inhibitor (0.59)", 
        "pdcsm_pred_fkbbp1a_fk506": "Inhibitor (0.76)", 
        "pdcsm_pred_hif1a_p300": "Non-inhibitor (0.0)", 
        "pdcsm_pred_il2_il2r": "Inhibitor (1.0)", 
        "pdcsm_pred_integrins": "Inhibitor (0.97)", 
        "pdcsm_pred_keap1_nrf2": "Inhibitor (0.62)", 
        "pdcsm_pred_ledgf_in": "Non-inhibitor (0.37)", 
        "pdcsm_pred_lfa_icam": "Inhibitor (0.86)", 
        "pdcsm_pred_mdm2_p53": "Inhibitor (0.87)", 
        "pdcsm_pred_menin_mll": "Inhibitor (1.0)", 
        "pdcsm_pred_ras_sos1": "Inhibitor (0.66)", 
        "pdcsm_pred_stat3": "Non-inhibitor (0.38)", 
        "pdcsm_pred_ttr": "Non-inhibitor (0.0)", 
        "pdcsm_pred_wdr5_mll": "Inhibitor (0.83)", 
        "pdcsm_pred_xiap_smac": "Inhibitor (0.87)"
    }, 
    "OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O": {
        "logp": 0.38, 
        "molecular_weight": 449.39, 
        "number_atoms": 32, 
        "number_hydrogen_acceptors": 10, 
        "number_hydrogen_donors": 8, 
        "number_rings": 4, 
        "number_rotatable_bonds": 4, 
        "pdcsm_pred_activity": 1.0, 
        "pdcsm_pred_annexin_s100": "Inhibitor (0.86)", 
        "pdcsm_pred_bcl2_bak": "Non-inhibitor (0.09)", 
        "pdcsm_pred_brd2_ack": "Inhibitor (0.88)", 
        "pdcsm_pred_bromodomain_histone": "Inhibitor (0.75)", 
        "pdcsm_pred_cd4_gp120": "Inhibitor (1.0)", 
        "pdcsm_pred_cd80_cd28": "Inhibitor (0.76)", 
        "pdcsm_pred_cyclophilins": "Inhibitor (0.6)", 
        "pdcsm_pred_fkbbp1a_fk506": "Inhibitor (0.98)", 
        "pdcsm_pred_hif1a_p300": "Inhibitor (0.74)", 
        "pdcsm_pred_il2_il2r": "Inhibitor (1.0)", 
        "pdcsm_pred_integrins": "Inhibitor (0.77)", 
        "pdcsm_pred_keap1_nrf2": "Inhibitor (0.5)", 
        "pdcsm_pred_ledgf_in": "Inhibitor (0.85)", 
        "pdcsm_pred_lfa_icam": "Inhibitor (0.83)", 
        "pdcsm_pred_mdm2_p53": "Inhibitor (0.72)", 
        "pdcsm_pred_menin_mll": "Non-inhibitor (0.45)", 
        "pdcsm_pred_ras_sos1": "Inhibitor (0.61)", 
        "pdcsm_pred_stat3": "Non-inhibitor (0.0)", 
        "pdcsm_pred_ttr": "Inhibitor (1.0)", 
        "pdcsm_pred_wdr5_mll": "Inhibitor (1.0)", 
        "pdcsm_pred_xiap_smac": "Inhibitor (0.87)"
    }, 
    "[H][C@]1(COC2=C(C=CC(O)=C2)C1=O)C1=C(O)C=C(OC)C=C1": {
        "logp": 2.47, 
        "molecular_weight": 286.28, 
        "number_atoms": 21, 
        "number_hydrogen_acceptors": 5, 
        "number_hydrogen_donors": 2, 
        "number_rings": 3, 
        "number_rotatable_bonds": 2, 
        "pdcsm_pred_activity": 0.35, 
        "pdcsm_pred_annexin_s100": "Inhibitor (0.59)", 
        "pdcsm_pred_bcl2_bak": "Non-inhibitor (0.41)", 
        "pdcsm_pred_brd2_ack": "Inhibitor (0.59)", 
        "pdcsm_pred_bromodomain_histone": "Inhibitor (0.75)", 
        "pdcsm_pred_cd4_gp120": "Inhibitor (1.0)", 
        "pdcsm_pred_cd80_cd28": "Inhibitor (0.91)", 
        "pdcsm_pred_cyclophilins": "Inhibitor (0.65)", 
        "pdcsm_pred_fkbbp1a_fk506": "Inhibitor (0.62)", 
        "pdcsm_pred_hif1a_p300": "Non-inhibitor (0.18)", 
        "pdcsm_pred_il2_il2r": "Inhibitor (0.97)", 
        "pdcsm_pred_integrins": "Inhibitor (0.98)", 
        "pdcsm_pred_keap1_nrf2": "Inhibitor (0.96)", 
        "pdcsm_pred_ledgf_in": "Inhibitor (0.7)", 
        "pdcsm_pred_lfa_icam": "Inhibitor (0.94)", 
        "pdcsm_pred_mdm2_p53": "Inhibitor (0.87)", 
        "pdcsm_pred_menin_mll": "Inhibitor (1.0)", 
        "pdcsm_pred_ras_sos1": "Inhibitor (0.74)", 
        "pdcsm_pred_stat3": "Non-inhibitor (0.46)", 
        "pdcsm_pred_ttr": "Non-inhibitor (0.07)", 
        "pdcsm_pred_wdr5_mll": "Inhibitor (0.87)", 
        "pdcsm_pred_xiap_smac": "Inhibitor (0.97)"
    }
}

  • python launch