De novo molecular design with deep molecular generative models for protein-protein interaction(PPI) inhibitors

Drug-Likeness

Explore drug-like space with deep generative models

This project implements a Graph Neural Network (GNN) model for classifying molecules in the context of Traditional Chinese Medicine drug-likeness. The model uses molecular graph representations and deep learning techniques to predict whether a given molecule is druglike

Code used in the elective course Advanced Computational Methods in Drug Discovery: AI and Physics-Based Simulations at Leiden University.