Application for target prediction and calcul of similarities for small molecules.
These instructions will get you a copy of the project up and running on your local machine for development and testing purposes.
Clone the project on your local machine
$ git clone https://github.com/albags/ProjectTargetPredictionApp.git
$ cd ProjectTargetPredictionApp/
Install database, remember to create the database first in your local mysql
$ mysql -u username -p database_name < project_fda.sql
Remember to change the user and the password into the DBConnect.py file.
Run the application
$ python run.py
Go to your browser into 0.0.0.0:5000
| Content | Explanation |
|---|---|
| Target Prediction | Based in ChEMBL database bioactiviy |
| Similarity 2D | Using Fingerprint |
| Similarity 3D | Using Usrcat and Electroshap methods |
| Molecule information |
ProjectTargetPredictionApp is released under the MIT License.