Graph Convolutional Neural Network for HER2 Cancer inhibitor search

** Find more info on my blogpost here **

https://littlemountainman.github.io/2024/07/31/proteinher2/

Installing Requirements:

pip3 install -r requirements.txt

Unpacking the data in /data/preprocessed/

DO COPY the content of the zip into /data/preprocessed

Usage:

• Model training happens on KIBA, for the data generation, please check this repo:(https://github.com/thinng/GraphDTA/tree/master)

python3 train.py

• Prediction on BindingDB (https://www.bindingdb.org/rwd/bind/chemsearch/marvin/Download.jsp) to find relvant drug candidates

python3 predict_bdb.py

This should output a file within the results/ folder which can be further examined.