This repository contains all of the code related to molecular manipulation and pocket prediction for the work that I am doing with the Gerstein Lab at Yale University. An explanation of the subfolders and projects is found below:
| Subfolder | Description |
|---|---|
| Pocket Prediction | This project, Gerstein Lab Pocket Prediction, is a collaboration with Alan Ianeselli at Yale University. It focuses on using machine learning to predict binding pockets in proteins, aiming to reduce the time required for pocket identification and potentially aiding in drug discovery. More details can be found by contacting Tristan Brigham or Alan Ianeselli. |
| Drug Prediction | This project, Gerstein Lab Molecule Prediction, is a collaboration with Alan Ianeselli at Yale University. It uses advanced graph neural networks to generate novel molecules that can interact with proteins using the PDBbind and MOSES datasets. More details can be found by contacting Tristan Brigham or Alan Ianeselli. |