repository code for the ISMB poster "Quantitative evaluation of structural alerts extracted from deep learning QSAR models"
TOX21 data can be downloaded from the following url: http://www.dna.bio.keio.ac.jp/smiles/
We added the NR-AR domain data for demonstration.
refData folder contains sarpy and bioalerts results. We added the NR-AR domain results for demonstration. Since sarpy and bioalerts are independant libraries and they contain a lot of hyperparameters, we request users to make the results by themselves.
saved folder contains the IG scores from the Neural Network results
- run the fp2vec code to train neural network and save the integrated gradients results
- run the SigSubstructureShared.py code to extract significant substructures and compare them with statistical results