This repository is the official implementation of TRACE.
We propose TRACE, a new drug-drug interaction (DDI) prediction method, termed TRansformer-based Graph Representation LeArning with Chemical Embedding.
During the construction of molecular graphs, we embed the elemental information from ElementKG into the original drug molecular graphs, resulting in KG-enhanced molecular graphs that combine both structural features and chemical domain knowledge.
After obtaining the KG-enhanced molecular graphs, we input them into the Graph Transformer module to further extract high-level representations of drug molecules. The Graph Transformer leverages self-attention mechanisms to dynamically aggregate local and global information within the graph, effectively capturing complex structural and chemical patterns critical for DDI prediction. The representations of two drug molecules are then concatenated and fed into a downstream multilayer perceptron (MLP), which is trained to predict DDIs.
To run our code, please install dependency packages.
python 3.8
torch 1.13.1
torch-scatter 2.0.9
rdkit 2022.9.5
numpy 1.24.3
dgl 1.1.2+cu117
scikit-learn 1.3.2
Run graphpreprocess.py to generate the molecular graph data. The output will be saved to the path specified by data_bin_dir in the YAML configuration file.
>> python graphpreprocess.py --config_file configs/config_deepddi.yml>> python train_task.py --config_file configs/config_deepddi.yml| Parameter | Description | Example/Default Value |
|---|---|---|
| data_dir | Path to downstream task data file (.csv) | None |
| data_bin_dir | Path to graph data file (.pth) | None |
| id_to_index_dir | Path to drug ID and index mapping file (.csv) | None |
| best_model_dir | Path to save the best model | None |
| experiment_name | Name of the experiment | None |
| in_feats | Input feature dimension | 196 |
| in_edge_feats | Edge feature dimension | 6 |
| hidden_size | Hidden layer size | 128 |
| num_layers | Number of layers (e.g., Transformer/GCN layers) | 8 |
| num_class | Number of output classes | 2 |
| mlp_activation | Activation function used in MLP | silu |
| mlp_dropout_rate | Dropout rate in MLP | 0.5 |
| mlp_num_layers | Number of layers in MLP | 2 |
| mlp_batch_norm | Whether to use batch normalization in MLP | false |
| mlp_hidden_size | Hidden size in MLP | 2048 |
| short_cut | Whether to use shortcut connections | false |
| seed | Random seed | 123 |
| num_epochs | Number of training epochs | 5000 |
| batch_size | Batch size | 512 |
| learning_rate | Learning rate | 0.001 |
| checkpoint_dir | Directory to save checkpoints/outputs | ./output/ |
| patience | Patience for early stopping | 20 |
| early_stop_criteria | Early stopping evaluation metric | macro avg_f1-score |
| early_stop_mode | Early stopping mode (higher/lower) | higher |
| gpu | Whether to use GPU | true |
| criterion | Loss function | BCELoss |
| class_weight_dir | Path to class weights file (if any) | null |
| label_smoothing | Label smoothing factor | 0.1 |
- Download Drug-Drug Interaction dataset from https://github.com/isjakewong/MIRACLE/tree/main/MIRACLE/datachem.
- Since these datasets include duplicate instances in train/validation/test split, merge the train/validation/test dataset.
- Generate random negative counterparts by sampling a complement set of positive drug pairs as negatives.
- Split the dataset into 6:2:2 ratio, and create separate csv file for each train/validation/test splits.
For each DDI type, we report the top-ranked molecular motifs identified by attention-based analysis in TRACE. Pair Count denotes the number of DDI pairs in which the motif appears among the top-ranked substructures of either drug, and Pair Coverage (%) represents the proportion of such pairs relative to all DDI pairs of that type. Example drugs are selected as the most frequently occurring drugs containing the corresponding motif within the given DDI type, and their molecular structures are shown for interpretability.
| Motif (SMILES + Structure) | Representative Drug ID(s) | Drug (Structure) |
|---|---|---|
| DDI Type 4【Metabolism】: The metabolism of #Drug2 can be increased when combined with #Drug1. | ||
C1CCNCN1 |
DB00794 DB01174 DB00312 |
   |
c1ccncc1 |
DB00238 DB09280 DB01220 |
   |
C1CCNCC1 |
DB00615 DB01074 DB11614 |
   |
| DDI Type 47【Metabolism】: The metabolism of #Drug2 can be decreased when combined with #Drug1. | ||
C1CNCCN1 |
DB00224 DB01026 DB00619 |
   |
c1cncnc1 |
DB04868 DB00619 DB09054 |
  |
| c1ccncc1 |
DB00951 DB00468 DB00608 |
   |
C1=CC=CS1 |
DB00208 DB00758 DB00744 |
   |
C12=CC=CC=C1C=CC=N2 |
DB01232 DB00468 DB00608 |
 |
| DDI Type 67【Metabolism】: #Drug1 can cause a decrease in the absorption of #Drug2 resulting in a reduced serum concentration and potentially a decrease in efficacy. | ||
| c1ccncc1 |
DB00467 DB01137 DB01044 |
   |
c1cSccN1 |
DB01069 DB01614 DB01246 |
   |
| C1CNCCN1 |
DB01059 DB01208 DB00850 |
   |
| DDI Type 77【Metabolism】: The serum concentration of the active metabolites of #Drug2 can be increased when #Drug2 is used in combination with #Drug1. | ||
| C1CCNCC1 |
DB04946 DB00615 DB00455 |
  |
| C1CNCCN1 |
DB01026 DB01263 DB01167 |
  |
| c1ccncc1 |
DB00908 DB00967 DB09280 |
  |
| DDI Type 13【Absorption】: The absorption of #Drug2 can be decreased when combined with #Drug1. | ||
| C1CNCCN1 |
DB00251 DB01167 DB01263 |
 |
| c1ccncc1 |
DB01188 DB01243 DB01422 |
   |
C1CCOCC1 |
DB06697 DB00646 |
  |
| DDI Type 18【Absorption】: #Drug1 can cause an increase in the absorption of #Drug2 resulting in an increased serum concentration and potentially a worsening of adverse effects. | ||
| C1CCNCC1 |
DB06701 DB00422 |
  |
| c1ccncc1 |
DB00884 |  |
c1cscn1 |
DB00927 DB00585 |
  |
| DDI Type 73【Distribution】: The serum concentration of #Drug2 can be increased when it is combined with #Drug1. | ||
| C1CNCCN1 |
DB09073 DB00243 DB01149 |
   |
| c1ccncc1 |
DB09048 DB08881 DB01220 |
  |
| c1cncnc1 |
DB09330 DB01254 DB08864 |
   |
C1(C=CC=C2)=C2OCO1 |
DB09118 DB00715 DB00820 |
   |
| DDI Type 75【Distribution】: The serum concentration of #Drug2 can be decreased when it is combined with #Drug1. | ||
| c1ccncc1 |
DB09280 DB08881 DB00238 |
|
| c1cncnc1 |
DB08864 DB06414 DB09330 |
 |
| C1CNCCN1 |
DB01238 DB01167 DB00224 |
 |
| DDI Type 65【Excretion】: #Drug1 may increase the excretion rate of #Drug2 which could result in a lower serum level and potentially a reduction in efficacy. | ||
c1cC2CCN[C@H](C1)C2 |
DB01192 DB01466 DB00295 |
   |
c1cOCC1 |
DB01466 DB00318 DB00956 |
  |
| C1CCNCC1 |
DB01081 DB00813 DB00454 |
   |
| DDI Type 72【Excretion】: #Drug1 may decrease the excretion rate of #Drug2 which could result in a higher serum level. | ||
| C1CCOCC1 |
DB00684 DB03615 DB00452 |
   |
C1CCOC1 |
DB00452 DB01421 |
 |
| c1ccncc1 |
DB00469 DB04951 DB04552 |
   |
| DDI Type 1: #Drug1 may increase the photosensitizing activities of #Drug2. | ||
C1Cc2cc3ccc(cc4nc(cc5ccc(cc1n2)[nH]5)C=C4)[nH]3 |
DB00460 |  |
c1ccoc1 |
DB04571 DB00553 |
  |
c1ccsc1 |
DB01600 |  |
| DDI Type 2: #Drug1 may increase the anticholinergic activities of #Drug2. | ||
| c1ccsc1 |
DB01409 DB06153 |
  |
| C1CNCCN1 |
DB06148 DB00670 |
  |
C1C[N+]2CCC1CC2 |
DB09076 |  |
| DDI Type 3: The bioavailability of #Drug2 can be decreased when combined with #Drug1. | ||
| c1ccoc1 |
DB08906 |  |
C1OCCO1 |
DB00288 |  |
C1CCCC1 |
DB04574 DB00588 DB08970 |
   |
| DDI Type 5: #Drug1 may decrease the vasoconstricting activities of #Drug2. | ||
| c1cncnc1 |
DB00346 DB01162 DB00457 |
   |
| C1CNCCN1 |
DB01162 DB00457 DB00590 |
 |
c1cOCCO1 |
DB00590 | |
| DDI Type 6: #Drug1 may increase the anticoagulant activities of #Drug2. | ||
| c1ccncc1 |
DB09075 DB05266 DB00235 |
   |
| c1ccsc1 |
DB06228 DB06209 DB00758 |
  |
| c1cscn1 |
DB09075 DB01254 DB00814 |
 |
| DDI Type 7: #Drug1 may increase the ototoxic activities of #Drug2. | ||
| C1CCOCC1 |
DB03615 DB01172 DB01421 |
 |
| C1CCOC1 |
DB01421 DB00452 |
|
C1CCCCO1 |
DB00955 |  |
| DDI Type 8: The therapeutic efficacy of #Drug2 can be increased when used in combination with #Drug1. | ||
| c1cC2CCN[C@H](C1)C2 |
DB00295 DB01466 DB00844 |
 |
| C1CCNCC1 |
DB01100 DB00297 DB01501 |
   |
| C1CNCCN1 |
DB00363 DB04908 DB00875 |
   |
| DDI Type 9: #Drug1 may increase the hypoglycemic activities of #Drug2. | ||
| c1ccncc1 |
DB01132 DB00468 DB00779 |
  |
| c1cncnc1 |
DB00359 DB06203 DB08882 |
   |
c1cc[nH]c1 |
DB01268 DB01200 DB06791 |
   |
| DDI Type 10: #Drug1 may increase the antihypertensive activities of #Drug2. | ||
C1=NCCN1 |
DB00484 DB00575 DB06694 |
   |
| c1cncnc1 |
DB06237 DB06403 DB09242 |
   |
| c1cc[nH]c1 |
DB00820 DB00206 DB01089 |
  |
| DDI Type 11: The serum concentration of the active metabolites of #Drug2 can be reduced when #Drug2 is used in combination with #Drug1 resulting in a loss in efficacy. | ||
| c1ccsc1 |
DB00758 DB06209 DB00208 |
|
C1CNPOC1 |
DB01181 |  |
c1cCNCC1 |
DB00758 DB00208 |
|
| DDI Type 12: #Drug1 may decrease the anticoagulant activities of #Drug2. | ||
c1c[nH]cn1 |
DB00763 DB01033 |
  |
| C1CCCCO1 |
DB00686 |  |
C1CCCO1 |
DB01395 |  |
| DDI Type 14: #Drug1 may decrease the bronchodilatory activities of #Drug2. | ||
| c1cncnc1 |
DB01223 DB00651 DB00277 |
   |
| c1c[nH]cn1 |
DB01223 DB00277 |
|
| c1cc[nH]c1 |
DB08807 |  |
| DDI Type 15: #Drug1 may increase the cardiotoxic activities of #Drug2. | ||
| c1ccncc1 |
DB01030 DB00724 DB00537 |
   |
| c1cncnc1 |
DB09054 DB00441 DB00619 |
 |
| C1CCOC1 |
DB00441 DB00631 DB01262 |
  |
| DDI Type 16: #Drug1 may increase the central nervous system depressant (CNS depressant) activities of #Drug2. | ||
| C1CNCCN1 |
DB00557 DB00370 DB09068 |
   |
| c1ccncc1 |
DB00425 DB08883 DB00370 |
  |
| c1cC2CCN[C@H](C1)C2 |
DB00956 DB00921 DB00611 |
  |
| DDI Type 17: #Drug1 may decrease the neuromuscular blocking activities of #Drug2. | ||
c1cC[N+]CC1 |
DB01226 DB01199 DB00565 |
   |
| c1ccncc1 |
DB00214 |  |
c1cOc2ccc(cc2)C[C@@H]2NCCc3ccc(cc32)Oc2cccc(c2)CC1 |
DB01199 | |
| DDI Type 19: #Drug1 may increase the vasoconstricting activities of #Drug2. | ||
C1=CCNCC1 |
DB00353 DB01253 DB00696 |
   |
| C1CCNCC1 |
DB00248 DB00320 |
  |
| c1cc[nH]c1 |
DB01200 DB01186 DB08807 |
 |
| DDI Type 20: #Drug1 may increase the QTc-prolonging activities of #Drug2. | ||
| c1ccncc1 |
DB01165 DB00537 DB01137 |
 |
| C1CNCCN1 |
DB00537 DB00875 DB00363 |
|
| C1CCNCC1 |
DB00502 DB04844 DB01267 |
   |
| DDI Type 21: #Drug1 may increase the neuromuscular blocking activities of #Drug2. | ||
| c1cC[N+]CC1 |
DB01226 DB00565 DB01199 |
|
| c1ccncc1 |
DB00908 DB00468 DB01427 |
 |
C1CCNC1 |
DB01627 DB01190 |
  |
| DDI Type 22: #Drug1 may increase the adverse neuromuscular activities of #Drug2. | ||
| c1cC[N+]CC1 |
DB01226 | |
| c1ccoc1 |
DB08906 | |
| C1OCCO1 |
DB00288 | |
| DDI Type 23: #Drug1 may increase the stimulatory activities of #Drug2. | ||
c1cNccCC1 |
DB00726 DB00458 DB01151 |
   |
| C1CNCCN1 |
DB00543 |  |
C1=NccOcc1 |
DB00543 | |
| DDI Type 24: #Drug1 may increase the hypocalcemic activities of #Drug2. | ||
| C1CCOCC1 |
DB01421 DB00919 DB01172 |
 |
| c1ccncc1 |
DB00884 | |
| C1CCOC1 |
DB01421 DB00452 |
|
| DDI Type 25: #Drug1 may increase the atrioventricular blocking (AV block) activities of #Drug2. | ||
| C1=NCCN1 |
DB00575 DB06694 DB06711 |
 |
| c1cc[nH]c1 |
DB08807 DB01136 DB01200 |
 |
| C1CCNCC1 |
DB00320 DB01267 DB00734 |
 |
| DDI Type 26: #Drug1 may decrease the antiplatelet activities of #Drug2. | ||
| c1ccsc1 |
DB00758 DB06209 |
|
| c1cCNCC1 |
DB00758 | |
| c1cC2CCN[C@H](C1)C2 |
DB00295 | |
| DDI Type 27: #Drug1 may increase the neuroexcitatory activities of #Drug2. | ||
| c1ccncc1 |
DB04576 DB00817 DB00487 |
   |
| C1CNCCN1 |
DB01059 DB01208 DB01149 |
|
c1ccnnc1 |
DB00827 DB00972 DB00805 |
   |
| DDI Type 28: #Drug1 may increase the dermatologic adverse activities of #Drug2. | ||
| c1cncnc1 |
DB00619 | |
| C1CNCCN1 |
DB00619 | |
C1ccCN1 |
DB01041 |  |
| DDI Type 29: #Drug1 may decrease the diuretic activities of #Drug2. | ||
| c1ccncc1 |
DB00214 DB00608 DB00469 |
|
C1=CNScc1 |
DB00554 DB00469 DB06725 |
  |
| c1ccsc1 |
DB00744 DB01600 |
|
| DDI Type 30: #Drug1 may increase the orthostatic hypotensive activities of #Drug2. | ||
| C1CCNCN1 |
DB01351 DB01154 DB00849 |
   |
| c1cncnc1 |
DB00457 DB00590 DB01162 |
|
| C1CNCCN1 |
DB00457 DB00590 DB01162 |
|
| DDI Type 31: The risk or severity of hypertension can be increased when #Drug2 is combined with #Drug1. | ||
C1NCCO1 |
DB09245 DB00614 |
  |
C1COCCN1 |
DB01171 DB00805 |
 |
c1c[s+]ccn1 |
DB09241 |  |
| DDI Type 32: #Drug1 may increase the sedative activities of #Drug2. | ||
| c1ccsc1 |
DB05271 DB00334 DB09017 |
   |
| c1cscn1 |
DB00413 |  |
| C1CNCCN1 |
DB00334 DB01224 DB00656 |
  |
| DDI Type 33: The risk or severity of QTc prolongation can be increased when #Drug1 is combined with #Drug2. | ||
| c1ccncc1 |
DB08881 DB00908 DB00468 |
|
| c1cc[nH]c1 |
DB08881 DB00150 DB11699 |
  |
| C1CNCCN1 |
DB11730 DB00875 DB01624 |
  |
| DDI Type 34: #Drug1 may increase the immunosuppressive activities of #Drug2. | ||
| c1cncnc1 |
DB08895 DB01280 DB08877 |
   |
| c1cc[nH]c1 |
DB08895 DB08877 DB06603 |
 |
C1CNCCC1 |
DB08895 | |
| DDI Type 35: #Drug1 may increase the neurotoxic activities of #Drug2. | ||
| C1CNCCN1 |
DB00850 DB00875 DB09128 |
 |
| C1CCNCC1 |
DB09224 DB06144 DB01267 |
  |
| c1cSccN1 |
DB00477 DB01614 DB00433 |
  |
| DDI Type 36: #Drug1 may increase the antipsychotic activities of #Drug2. | ||
| C1CNCCN1 |
DB00298 DB01238 DB00850 |
 |
| C1CCNCC1 |
DB06144 DB01608 DB09286 |
  |
| c1cSccN1 |
DB00679 DB01608 DB00477 |
 |
| DDI Type 37: #Drug1 may decrease the antihypertensive activities of #Drug2. | ||
| c1cc[nH]c1 |
DB01392 DB08807 DB01136 |
 |
| c1ccncc1 |
DB06725 DB04951 DB00469 |
|
c1cnccn1 |
DB00594 DB00384 DB00484 |
  |
| DDI Type 38: #Drug1 may increase the vasodilatory activities of #Drug2. | ||
| c1cncnc1 |
DB06237 | |
c1cOCO1 |
DB00820 | |
| c1cCNCC1 |
DB00820 | |
| DDI Type 39: #Drug1 may increase the constipating activities of #Drug2. | ||
| c1cC2CCN[C@H](C1)C2 |
DB00652 DB00844 DB00497 |
  |
| C1CCNCC1 |
DB00454 DB00813 DB00967 |
|
| c1cOCC1 |
DB00956 DB00318 DB01466 |
|
| DDI Type 40: #Drug1 may increase the respiratory depressant activities of #Drug2. | ||
| C1CCOCC1 |
DB03615 DB01421 DB01172 |
|
| c1cC[N+]CC1 |
DB01336 DB00565 DB01226 |
 |
| C1CCOC1 |
DB01421 DB00452 |
|
| DDI Type 41: #Drug1 may increase the hypotensive and central nervous system depressant (CNS depressant) activities of #Drug2. | ||
| C1CCNCC1 |
DB00454 | |
| C1NCCO1 |
DB00614 DB09245 |
|
| C1COCCN1 |
DB00805 DB01171 |
|
| DDI Type 42: The risk or severity of hyperkalemia can be increased when #Drug1 is combined with #Drug2. | ||
| c1cnccn1 |
DB00384 DB00594 |
|
C1CNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCN1 |
DB00091 |  |
C1CCCCOCCNCCC2CCC[C@@H](CCCC\C=C\C1)O2 |
DB00864 |  |
| DDI Type 43: The protein binding of #Drug2 can be decreased when combined with #Drug1. | ||
C1=CNCSC1 |
DB01327 |  |
c1nncs1 |
DB01327 | |
C1CNCN1 |
DB00252 |  |
| DDI Type 44: #Drug1 may increase the central neurotoxic activities of #Drug2. | ||
| C1NCCO1 |
DB09245 DB00614 |
|
| C1COCCN1 |
DB00805 DB01171 |
|
| c1ccnnc1 |
DB00805 | |
| DDI Type 45: #Drug1 may decrease effectiveness of #Drug2 as a diagnostic agent. | ||
C1C[C@@H]2CCC[C@H]1N2 |
DB08824 DB00907 |
  |
| C1CNCCN1 |
DB01149 DB00490 DB00543 |
 |
| C1CCNCC1 |
DB00813 DB00422 DB06701 |
|
| DDI Type 46: #Drug1 may increase the bronchoconstrictory activities of #Drug2. | ||
| c1cc[nH]c1 |
DB01136 DB08807 |
|
| c1ccsc1 |
DB09204 |  |
c1cOCCC1 |
DB04861 |  |
| DDI Type 48: #Drug1 may increase the myopathic rhabdomyolysis activities of #Drug2. | ||
c1c[n+]ccn1 |
DB09055 |  |
| C1CCCCO1 |
DB00227 |  |
| c1ccncc1 |
DB08860 |  |
| DDI Type 49: The risk or severity of adverse effects can be increased when #Drug1 is combined with #Drug2. | ||
| C1CCNCC1 |
DB09286 DB00454 DB01002 |
 |
| C1CNCCN1 |
DB00363 DB01224 DB00298 |
|
| c1cC2CCN[C@H](C1)C2 |
DB00295 DB00497 DB00844 |
|
| DDI Type 50: The risk or severity of heart failure can be increased when #Drug2 is combined with #Drug1. | ||
| c1cncnc1 |
DB06203 DB08882 |
|
C1CCCCN1 |
DB00491 DB00419 |
  |
| c1ccsc1 |
DB08907 |  |
| DDI Type 51: #Drug1 may increase the hypercalcemic activities of #Drug2. | ||
c1cSNCN1 |
DB00774 |  |
c1cnoc1 |
DB01406 |  |
S |
DB01021 DB00232 DB01324 |
   |
| DDI Type 52: #Drug1 may decrease the analgesic activities of #Drug2. | ||
| c1cc[nH]c1 |
DB11699 DB00757 |
 |
C1ccCCN1 |
DB00377 |  |
C1C[C@H]2CCC[C@@H]1N2 |
DB11699 | |
| DDI Type 53: #Drug1 may increase the antiplatelet activities of #Drug2. | ||
| c1ccncc1 |
DB00235 DB05266 |
|
| C1CCCCO1 |
DB01296 |  |
| C1CCCO1 |
DB01240 |  |
| DDI Type 54: #Drug1 may increase the bradycardic activities of #Drug2. | ||
| c1cc[nH]c1 |
DB01136 DB06791 DB08877 |
|
C1CCCOC1 |
DB00390 DB00511 DB01078 |
   |
C1C=CCO1 |
DB00390 DB01092 DB01078 |
 |
| DDI Type 55: #Drug1 may increase the hyponatremic activities of #Drug2. | ||
c1cCOC1 |
DB00215 DB01175 |
  |
| c1cSNCN1 |
DB00774 | |
| c1cOCO1 |
DB00715 | |
| DDI Type 56: The risk or severity of hypotension can be increased when #Drug1 is combined with #Drug2. | ||
| c1cnccn1 |
DB00594 DB00384 |
|
| c1cncnc1 |
DB11106 DB00384 |
 |
| C1CCCO1 |
DB00700 DB01395 |
 |
| DDI Type 57: #Drug1 may increase the nephrotoxic activities of #Drug2. | ||
| C1CNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCN1 |
DB00091 | |
| C1CCCCOCCNCCC2CCC[C@@H](CCCC\C=C\C1)O2 |
DB00864 DB00337 |
 |
| C1CCOCC1 |
DB01172 DB00452 DB00684 |
|
| DDI Type 58: #Drug1 may decrease the cardiotoxic activities of #Drug2. | ||
| C1C=CCO1 |
DB01092 DB01078 DB01396 |
 |
| C1CCCOC1 |
DB00511 DB01078 DB01396 |
|
| c1ccncc1 |
DB06771 DB08911 DB00537 |
  |
| DDI Type 59: #Drug1 may increase the ulcerogenic activities of #Drug2. | ||
| C1C[C@H]2CCC[C@@H]1N2 |
DB00572 DB00245 DB00424 |
   |
c1cOccC1 |
DB00940 DB00782 |
  |
| C1CCNCC1 |
DB00340 DB00967 |
 |
| DDI Type 60: #Drug1 may increase the hypotensive activities of #Drug2. | ||
C1=CNC=CC1 |
DB09236 DB00528 DB06712 |
   |
| C1CCNCN1 |
DB00599 DB00474 DB01351 |
  |
| c1cncnc1 |
DB00734 DB00346 DB08932 |
 |
| DDI Type 61: #Drug1 may decrease the stimulatory activities of #Drug2. | ||
| C1CNCCN1 |
DB09128 DB00831 DB01624 |
 |
| C1CCNCC1 |
DB01100 DB06144 DB04842 |
 |
| c1cSccN1 |
DB01614 DB00433 DB01608 |
|
| DDI Type 62: The bioavailability of #Drug2 can be increased when combined with #Drug1. | ||
| C1=CCNCC1 |
DB01200 DB01253 DB00353 |
|
| C1CCNCC1 |
DB00950 DB00699 DB00248 |
  |
| c1cc[nH]c1 |
DB01200 DB01186 |
|
| DDI Type 63: #Drug1 may increase the myelosuppressive activities of #Drug2. | ||
| C1CCNC1 |
DB01348 DB00492 DB00584 |
   |
| c1c[nH]cn1 |
DB01033 | |
| c1cncnc1 |
DB00440 |  |
| DDI Type 64: #Drug1 may increase the serotonergic activities of #Drug2. | ||
| c1cc[nH]c1 |
DB00150 DB11699 DB00757 |
|
| C1NCCO1 |
DB09042 DB00601 DB09245 |
  |
| c1cC2CCN[C@H](C1)C2 |
DB09209 DB00854 DB00652 |
  |
| DDI Type 66: The risk or severity of bleeding can be increased when #Drug1 is combined with #Drug2. | ||
| c1ccncc1 |
DB12364 DB09075 DB00608 |
 |
| c1ccsc1 |
DB06228 DB00744 DB01600 |
|
| C1=CNScc1 |
DB00814 DB00554 DB06725 |
|
| DDI Type 68: #Drug1 may increase the hyperkalemic activities of #Drug2. | ||
| C1CCCO1 |
DB01395 DB00700 |
|
| c1cncnc1 |
DB00440 DB01349 DB00384 |
 |
| C1CCNC1 |
DB01348 DB09477 DB00584 |
 |
| DDI Type 69: #Drug1 may increase the analgesic activities of #Drug2. | ||
| c1cC2CCN[C@H](C1)C2 |
DB00611 DB01466 DB00652 |
|
| c1cOCC1 |
DB01466 DB01551 DB00318 |
 |
| C1CCNCC1 |
DB06738 DB01081 DB00454 |
 |
| DDI Type 70: The therapeutic efficacy of #Drug2 can be decreased when used in combination with #Drug1. | ||
| c1ccncc1 |
DB06698 DB01132 DB00608 |
 |
| C1CNCCN1 |
DB06148 DB00334 DB08815 |
 |
| C1CCNCC1 |
DB00358 DB09097 DB00843 |
   |
| DDI Type 71: #Drug1 may increase the hypertensive activities of #Drug2. | ||
| C1=CCNCC1 |
DB00696 DB01253 DB00353 |
|
| C1NCCO1 |
DB09245 DB00614 DB00601 |
|
| C1CCNCC1 |
DB00248 DB00320 DB00422 |
|
| DDI Type 74: #Drug1 may increase the fluid retaining activities of #Drug2. | ||
| C1CCCCO1 |
DB00621 |  |
c1cn[nH]c1 |
DB06718 |  |
| c1cnoc1 |
DB01406 | |
| DDI Type 76: #Drug1 may decrease the sedative activities of #Drug2. | ||
| C1CNCCN1 |
DB01176 DB04841 DB00354 |
   |
| C1CCNCC1 |
DB00719 DB00455 DB00920 |
  |
| c1ccncc1 |
DB00792 DB00719 DB00967 |
 |
| DDI Type 78: #Drug1 may increase the hyperglycemic activities of #Drug2. | ||
| C1OCCO1 |
DB00288 | |
| S |
DB09063 |  |
O=S |
DB09063 | |
| DDI Type 79: #Drug1 may increase the central nervous system depressant (CNS depressant) and hypertensive activities of #Drug2. | ||
| C1NCCO1 |
DB00614 DB09245 |
|
| C1COCCN1 |
DB00805 DB01171 |
|
| C1CCNCC1 |
DB00813 | |
| DDI Type 80: #Drug1 may increase the hepatotoxic activities of #Drug2. | ||
| c1ccncc1 |
DB00951 DB00908 DB00613 |
 |
| C1CNCCNCCNCCNCCNCCNCCNCCNCCNCCNCCN1 |
DB00091 | |
| c1cncnc1 |
DB00619 DB01254 DB00943 |
 |
| DDI Type 81: #Drug1 may increase the thrombogenic activities of #Drug2. | ||
| C1ccCN1 |
DB01041 DB00480 |
 |
| C1CCCCN1 |
DB01041 DB00480 |
|
| C1CCCO1 |
DB01395 | |
| DDI Type 82: #Drug1 may increase the arrhythmogenic activities of #Drug2. | ||
| C1CCCOC1 |
DB01078 DB01396 DB00511 |
|
| C1C=CCO1 |
DB01078 DB01396 DB01092 |
|
| c1cSccN1 |
DB01071 DB00679 DB01608 |
 |
| DDI Type 83: #Drug1 may increase the hypokalemic activities of #Drug2. | ||
| c1cSNCN1 |
DB00774 | |
| c1ccncc1 |
DB00214 | |
| C1OCCO1 |
DB00288 DB00273 |
 |
| DDI Type 84: #Drug1 may increase the vasopressor activities of #Drug2. | ||
| c1cNccCC1 |
DB01242 DB00726 DB00458 |
 |
| C1CNCCN1 |
DB00370 DB00543 |
|
| c1ccncc1 |
DB00370 | |
| DDI Type 85: #Drug1 may increase the tachycardic activities of #Drug2. | ||
| c1cOCCC1 |
DB00486 DB00470 DB04861 |
  |
| C1=NCCN1 |
DB06711 DB00751 DB00964 |
  |
| C1C[C@H]2CCC[C@@H]1N2 |
DB00245 DB00424 DB00572 |
|
| DDI Type 86: The risk of a hypersensitivity reaction to #Drug2 is increased when it is combined with #Drug1. | ||
| c1cncnc1 |
DB00437 |  |
| c1cn[nH]c1 |
DB00437 | |
| C1CCNC1 |
DB00722 DB01348 DB00584 |
 |
Note: A motif is considered present in a drug if it appears among the top-ranked substructures identified by TRACE for that molecule.