์
๋ ฅ: ์ฝ๋ฌผA(SMILES) + ์ฝ๋ฌผB(SMILES)
์ถ๋ ฅ: ์ํธ์์ฉ ์ํ๋ 0~100%
| ํ์ผ | ๊ฒฝ๋ก | ์ฉ๋ |
|---|---|---|
| preprocessing.py | deepddi/preprocessing.py |
์ฝ๋ฌผ ๊ตฌ์กฐ ์ ์ฌ์ฑ ๊ณ์ฐ, PCA ๋ณํ |
| DeepDDI.py | deepddi/DeepDDI.py |
์ ๊ฒฝ๋ง ๋ชจ๋ธ๋ก DDI ์์ธก |
| result_processing.py | deepddi/result_processing.py |
๊ฒฐ๊ณผ ํด์์ฉ (์ ํ) |
| ํ์ผ | ๊ฒฝ๋ก | ํฌ๊ธฐ | ์ฉ๋ |
|---|---|---|---|
| DrugBank5.0_Approved_drugs/ | data/DrugBank5.0_Approved_drugs/ |
- | 2,385๊ฐ ์น์ธ ์ฝ๋ฌผ ๊ตฌ์กฐ ํ์ผ (.sdf) |
| DrugList.txt | data/DrugList.txt |
41 KB | 2,385๊ฐ DrugBank ID ๋ชฉ๋ก |
| drug_similarity.csv | data/drug_similarity.csv |
102 MB | ์ฝ๋ฌผ ๊ฐ Tanimoto ์ ์ฌ๋ ํ๋ ฌ |
| PCA_tanimoto_model_50.pkl | data/PCA_tanimoto_model_50.pkl |
975 KB | PCA ๋ณํ ๋ชจ๋ธ (50์ฐจ์) |
| multilabelbinarizer.pkl | data/multilabelbinarizer.pkl |
1.2 KB | DDI ํ์ ๋ ์ด๋ธ ์ธ์ฝ๋ |
| ํ์ผ | ๊ฒฝ๋ก | ํฌ๊ธฐ | ์ฉ๋ |
|---|---|---|---|
| ddi_model.json | data/models/ddi_model.json |
7.8 KB | ์ ๊ฒฝ๋ง ๊ตฌ์กฐ ์ ์ |
| ddi_model.h5 | data/models/ddi_model.h5 |
13.6 MB | ํ์ต๋ ๋ชจ๋ธ ๊ฐ์ค์น |
๋ชจ๋ธ ๊ตฌ์กฐ:
| ํ์ผ | ๊ฒฝ๋ก | ์ฉ๋ |
|---|---|---|
| Interaction_information_model1.csv | data/Type_information/ |
113๊ฐ DDI ํ์ ์ค๋ช |
| DrugBank_known_ddi.txt | data/ |
์๋ ค์ง DDI ๋ฐ์ดํฐ (๊ฒ์ฆ์ฉ) |