repurposcan 0.1.1

Drug-target binding affinity prediction using XGBoost

RepurpoScan

RepurpoScan is a machine learning-based Python package for predicting drug–target binding affinity (Kd) using molecular and protein sequence information. The package is designed to support drug repurposing by identifying potential interactions between existing compounds and new protein targets.

Overview

Drug repurposing is an important strategy in modern drug discovery, enabling faster identification of therapeutic candidates by reusing existing drugs. RepurpoScan provides a simple interface to estimate binding affinity between a ligand and a protein using trained machine learning models.

Features

• Predict binding affinity (Kd) from:
  • SMILES string (ligand representation)
  • Protein sequence
  • Protein type (kinase or receptor)
• Separate models trained for different protein classes
• Lightweight and easy-to-use API
• Built using XGBoost and RDKit

Installation

Install the package using pip:

pip install repurposcan