albags / projecttargetpredictionapp

Target Prediction and Similarity 2D&3D using Python scientific libraries

Target Prediction App

Application for target prediction and calcul of similarities for small molecules.

Getting Started

These instructions will get you a copy of the project up and running on your local machine for development and testing purposes.

Prerequisites

• Anaconda Python 2.7
• Flask
• Numpy
• Rdkit
• Usrcat
• Electroshape
• Plotly
• Mysql

Installing & running

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

Table of content

Content	Explanation
Target Prediction	Based in ChEMBL database bioactiviy
Similarity 2D	Using Fingerprint
Similarity 3D	Using Usrcat and Electroshap methods
Molecule information

Licence

ProjectTargetPredictionApp is released under the MIT License.