CADGL: Context-Aware Deep Graph Learning for Predicting Drug-Drug Interactions

• Azmine Toushik Wasi, Taki Hasan Rafi, Raima Islam, Karlo Serbetar and Dong-Kyu Chae

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Architecture

Pipeline of CADGL.

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Setup and run

To install the dependencies run:

pip install -r requirements.txt

To run the training script, place the dataset from DrugBank, go to ./CADGL/ folder and run:

python train.py

To change number of epochs, go to ./CADGL/config/config.py and change the value of the variable num_total_epoch. Default is 400. Other settings can be found inside the code.

Experimental Findings

Possible Novel Drug-Drug Interactions (Not Clinically Verified Yet)

No	Drug 1 (${\mathcal{D}}_1$)	Drug 2 (${\mathcal{D}}_2$)	Interaction Type (t)	Probability
1	Secobarbital	Arotinolol	Drug 2 hypotensive activities increases ($\uparrow$)	99.883%
2	Mesalazine	Nafamostat	Drug 2 anticoagulant activities increases ($\uparrow$)	99.833%
3	Voriconazole	Etoposide	Drug 2 Serum Concentration increases ($\uparrow$)	99.816%
4	Risperidone	Propofol	Risk of adverse effects increases ($\uparrow$)	99.660%
5	Pipamperone	Bupivacaine	Risk of adverse effects increases ($\uparrow$)	99.503%
6	Moricizine	Hydralazine	Drug 2 hypotensive activities increases ($\uparrow$)	99.491%
7	Isoniazid	Tazarotene	Drug 2 Metabolism decreases ($\downarrow$)	99.420%
8	Methylphenobarbital	Treprostinil	Drug 2 hypotensive activities increases ($\uparrow$)	99.366%
9	Nevirapine	Vinorelbine	Drug 2 Serum Concentration decreases ($\downarrow$)	99.337%
10	Dabrafenib	Pentamidine	Drug 2 QTc-prolongation increases ($\uparrow$)	98.813%
11	Acebutolol	Tramadol	Drug 2 therapeutic efficacy decreases ($\downarrow$)	95.458%
12	Carvedilol	Canagliflozin	Drug 2 hypoglycemic activities increases ($\uparrow$)	97.283%
13	Mesalazine	Nafamostat	Drug 2 anticoagulant activities increases ($\uparrow$)	99.833%
14	Amitriptyline	Terlipressin	Drug 2 antihypertensive activities decreases ($\downarrow$)	98.813%
15	Ergocalciferol	Ajmaline	Drug 2 arrhythmogenic fixation increases ($\uparrow$)	79.270%
16	Darifenacin	Pentamidine	Drug 2 hypoglycemic activities increases ($\uparrow$)	83.362%
17	Vemurafenib	Enoxacin	Drug 2 serum concentration decreases ($\downarrow$)	98.806%
18	Clodronic acid	Phenprocoumon	Drug 2 anticoagulant activities increases ($\uparrow$)	97.729%
19	Cyclobenzaprine	Crizotinib	Drug 2 QTc-prolonging activities increases ($\uparrow$)	95.635%
20	Bupranolol	Penbutolol	Drug 2 bradycardic activities increases ($\uparrow$)	78.210%