Contains python scripts described by the methods in the paper "GPCRLigNet: Rapid Screening for GPCR Active Ligands Using Machine Learning" https://link.springer.com/article/10.1007/s10822-023-00497-2
- edit the following file to your needs for generating the morgan fingerprints from smiles strings: druglikeness_analysis/generate_fpts.py
- edit the following file to turn those fingerprints into logit GPCR activity predictions: druglikeness_analysis/make_predictions.py
- the best performing model was models/cicular_4_models_6_17_21/model_cicular4.tf
- other models can be found in models/cicular_4_models_6_17_21/
Unfortunately the full datasets were too large for github, if you would like to see anything else please dont hesitate to reachout.