add warning
Browse files
README.md
CHANGED
|
@@ -5,6 +5,8 @@ license: mit
|
|
| 5 |
|
| 6 |
# CYP3A4 ChEMBL pChEMBL regressor
|
| 7 |
|
|
|
|
|
|
|
| 8 |
This project demos a machine learning model for predicting CYP3A4 inhibition values (pChEMBL) based on molecular structures. CYP3A4 is a critical enzyme involved in drug metabolism, and understanding a compound's interaction with this enzyme is essential for drug development and safety assessment.
|
| 9 |
|
| 10 |
To get started, clone this repo and use the demonstration `inference.py` script which looks like the below.
|
|
|
|
| 5 |
|
| 6 |
# CYP3A4 ChEMBL pChEMBL regressor
|
| 7 |
|
| 8 |
+
# WARNING THIS MODEL IS FOR DEMONSTRATION PURPOSES ONLY
|
| 9 |
+
|
| 10 |
This project demos a machine learning model for predicting CYP3A4 inhibition values (pChEMBL) based on molecular structures. CYP3A4 is a critical enzyme involved in drug metabolism, and understanding a compound's interaction with this enzyme is essential for drug development and safety assessment.
|
| 11 |
|
| 12 |
To get started, clone this repo and use the demonstration `inference.py` script which looks like the below.
|