affinity_pred: Affinity prediction for protein-ligand complexes

This repository implements a transformer model for binding affinity prediction of small molecules in complex with proteins, as described in the paper Language models for the prediction of SARS-CoV-2 inhibitors

Local installation

pip install git+https://github.com/ORNL/affinity_pred

Evaluation on Google Colab

• Regex tokenizer model
• BERT tokenizer model

Validation on SARS-CoV-2 Mpro experimental data

The model weights are downloaded from Huggingface Hub