Here we provide an API (Application Programming Interface) to help users in integrating Deep-PK into their research pipelines.
In a nutshell, all predictive jobs submitted to Deep-PK's server are linked with a unique ID. This ID can be used to query the status of the job and to retrieve its results (after submission being processed).
Arguments:
Return:
Examples (using curl):
curl https://biosig.lab.uq.edu.au/deeppk/api/predict -X POST -i -F smiles="COC1=C(O)C=C2C(OC(=O)C=C2C2=CC(O)=C(O)C=C2)=C1" -F pred_type="admet"
curl https://biosig.lab.uq.edu.au/deeppk/api/predict -X POST -i -F smiles_file=@deeppk_example.csv -F pred_type="admet"
Examples (using python):
You can find the python sample code by clicking at: deeppk_api_smiles_post.py . If you want to use it, you can provide to run python the same parameters described for curl:
python deeppk_api_post.py --smiles "CN1C(=O)NC(=O)[C@](C)(C2=CCCCC2)C1=O"
python deeppk_api_post.py --smiles_file deeppk_example.csv
Example of Response from the Deep-PK Server:
HTTP/1.0 200 OK
Content-Type: application/json
Content-Length: 45
{
"job_id": "admet_1672109316.6310973"
}
Arguments:
Return:
For jobs still being processed or waiting on queue, the message below will be returned from querying the respective sample(s):
{
"status": "running"
}
Examples (using curl):
curl https://biosig.lab.uq.edu.au/deeppk/api/predict -X GET -F job_id="admet_1672107751.7206752"
Examples (using python):
You can find the python sample code by clicking at: deeppk_api_get.py . If you want to use it, you can retrieve your results in python using the same parameter described for curl:
python deeppk_api_get.py --job_id admet_1672107751.7206752
Example of Response from the Deep-PK's Server:
After processed, users will get information for each predictive category chosen and its respective models. Information include the category of the model, the machine learning task, the unit, the processed SMILES, the prediction, the confidence score, and the interpretation for the prediction based on the confidence score.
"{"0":{"SMILES":"COC1=C(O)C=C2C(OC(=O)C=C2C2=CC(O)=C(O)C=C2)=C1"
"Predictions_general_properties_bp":474.788
"Probability_general_properties_bp":"-"
"Interpretation_general_properties_bp":"BP<25: gas"
"Predictions_general_properties_hydration_free_energy":-13.612
"Probability_general_properties_hydration_free_energy":"-"
"Interpretation_general_properties_hydration_free_energy":"None"
"Predictions_general_properties_log_d_74":2.038
"Probability_general_properties_log_d_74":"-"
"Interpretation_general_properties_log_d_74":"Proper Value: 1 to 3 log mol/L"
"Predictions_general_properties_log_p":2.577
"Probability_general_properties_log_p":"-"
"Interpretation_general_properties_log_p":"Proper Value: 0 to 3 log mol/L"
"Predictions_general_properties_log_vp":-9.393
"Probability_general_properties_log_vp":"-"
"Interpretation_general_properties_log_vp":"Vapor (Gas) Phase: log vp < 4; Vapor and Particulate Phase: 5 =< log vp < 8; Solid Phase: log vp > 8 "
"Predictions_general_properties_mp":262.762
"Probability_general_properties_mp":"-"
"Interpretation_general_properties_mp":"MP<25: liquid; MP>25:solid"
"Predictions_general_properties_pka_acid":8.435
"Probability_general_properties_pka_acid":"-"
"Interpretation_general_properties_pka_acid":"None"
"Predictions_general_properties_pka_basic":5.978
"Probability_general_properties_pka_basic":"-"
"Interpretation_general_properties_pka_basic":"None"
"Predictions_absorption_caco_2":"Non-Permeable"
"Probability_absorption_caco_2":0.002
"Interpretation_absorption_caco_2":"High Non-Permeability"
"Predictions_absorption_f20":"Bioavailable"
"Probability_absorption_f20":0.808
"Interpretation_absorption_f20":"Medium Bioavailability"
"Predictions_absorption_f30":"Non-Bioavailable"
"Probability_absorption_f30":0.333
"Interpretation_absorption_f30":"Low Non-Bioavailability"
"Predictions_absorption_hia":"Absorbed"
"Probability_absorption_hia":0.864
"Interpretation_absorption_hia":"High Absorption"
"Predictions_absorption_log_s":-3.376
"Probability_absorption_log_s":"-"
"Interpretation_absorption_log_s":"Proper Value: -4 to 0.5 log mol/L"
"Predictions_absorption_mdck_permeability":-4.689
"Probability_absorption_mdck_permeability":"-"
"Interpretation_absorption_mdck_permeability":"Proper Value: > 2 x 10-6cm/s"
"Predictions_absorption_ob":"Non-Bioavailable"
"Probability_absorption_ob":0.208
"Interpretation_absorption_ob":"Medium Non-Bioavailability"
"Predictions_absorption_pgp_inhibitor":"Non-Inhibitor"
"Probability_absorption_pgp_inhibitor":0.326
"Interpretation_absorption_pgp_inhibitor":"Medium Non-Inhibition"
"Predictions_absorption_pgp_substrate":"Non-Substrate"
"Probability_absorption_pgp_substrate":0.03
"Interpretation_absorption_pgp_substrate":"High Non-Substrative Activity"
"Predictions_absorption_skin_permeability":"Non-Permeable"
"Probability_absorption_skin_permeability":0.275
"Interpretation_absorption_skin_permeability":"Medium Non-Permeability"
"Predictions_distribution_bbb":"Non-Penetrating"
"Probability_distribution_bbb":0.0
"Interpretation_distribution_bbb":"High Non-Penetration"
"Predictions_distribution_human_clinical_drugs_vdss":-0.04
"Probability_distribution_human_clinical_drugs_vdss":"-"
"Interpretation_distribution_human_clinical_drugs_vdss":"Low Value: < 0.71 L/kg (log VDss < -0.15); High Value > 2.81 L/kg (log VDss > 0.45)."
"Predictions_distribution_ppb":85.573
"Probability_distribution_ppb":"-"
"Interpretation_distribution_ppb":"Proper Value: therapeutic index < 90 perc; Poor Value value > 90 perc"
"Predictions_metabolism_bcrp":"Inhibitor"
"Probability_metabolism_bcrp":0.68
"Interpretation_metabolism_bcrp":"Medium Inhibition"
"Predictions_metabolism_cyp1a2_inhibitor":"Inhibitor"
"Probability_metabolism_cyp1a2_inhibitor":0.906
"Interpretation_metabolism_cyp1a2_inhibitor":"High Inhibition"
"Predictions_metabolism_cyp2c19_inhibitor":"Non-Inhibitor"
"Probability_metabolism_cyp2c19_inhibitor":0.0
"Interpretation_metabolism_cyp2c19_inhibitor":"High Non-Inhibition"
"Predictions_metabolism_cyp2c9_inhibitor":"Non-Inhibitor"
"Probability_metabolism_cyp2c9_inhibitor":0.0
"Interpretation_metabolism_cyp2c9_inhibitor":"High Non-Inhibition"
"Predictions_metabolism_cyp2c9_substrate":"Substrate"
"Probability_metabolism_cyp2c9_substrate":0.984
"Interpretation_metabolism_cyp2c9_substrate":"High Substrative"
"Predictions_metabolism_cyp2d6_inhibitor":"Non-Inhibitor"
"Probability_metabolism_cyp2d6_inhibitor":0.0
"Interpretation_metabolism_cyp2d6_inhibitor":"High Non-Inhibition"
"Predictions_metabolism_cyp2d6_substrate":"Non-Substrate"
"Probability_metabolism_cyp2d6_substrate":0.035
"Interpretation_metabolism_cyp2d6_substrate":"High Non-Substrative Activity"
"Predictions_metabolism_cyp3a4_inhibitor":"Non-Inhibitor"
"Probability_metabolism_cyp3a4_inhibitor":0.343
"Interpretation_metabolism_cyp3a4_inhibitor":"Low Non-Inhibition"
"Predictions_metabolism_cyp3a4_substrate":"Substrate"
"Probability_metabolism_cyp3a4_substrate":0.603
"Interpretation_metabolism_cyp3a4_substrate":"Low Substrative"
"Predictions_metabolism_cyppro_iinh":0.476
"Probability_metabolism_cyppro_iinh":"-"
"Interpretation_metabolism_cyppro_iinh":"None"
"Predictions_metabolism_cyppro_xi_cyp1a2":0.925
"Probability_metabolism_cyppro_xi_cyp1a2":"-"
"Interpretation_metabolism_cyppro_xi_cyp1a2":"None"
"Predictions_metabolism_cyppro_xi_cyp2a9":0.603
"Probability_metabolism_cyppro_xi_cyp2a9":"-"
"Interpretation_metabolism_cyppro_xi_cyp2a9":"None"
"Predictions_metabolism_cyppro_xi_cyp2c19":0.617
"Probability_metabolism_cyppro_xi_cyp2c19":"-"
"Interpretation_metabolism_cyppro_xi_cyp2c19":"None"
"Predictions_metabolism_cyppro_xi_cyp2d6":0.378
"Probability_metabolism_cyppro_xi_cyp2d6":"-"
"Interpretation_metabolism_cyppro_xi_cyp2d6":"None"
"Predictions_metabolism_oatp1b1":"Non-Inhibitor"
"Probability_metabolism_oatp1b1":0.117
"Interpretation_metabolism_oatp1b1":"High Non-Inhibition"
"Predictions_metabolism_oatp1b3":"Non-Inhibitor"
"Probability_metabolism_oatp1b3":0.114
"Interpretation_metabolism_oatp1b3":"High Non-Inhibition"
"Predictions_excretion_clearance":7.36
"Probability_excretion_clearance":"-"
"Interpretation_excretion_clearance":"None"
"Predictions_excretion_oct2":"Non-Inhibitor"
"Probability_excretion_oct2":0.0
"Interpretation_excretion_oct2":"High Non-Inhibition"
"Predictions_excretion_t05":"Half-life < 3hs"
"Probability_excretion_t05":0.445
"Interpretation_excretion_t05":"Low Probabilitity of Half-life < 3hs"}
}"