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Exploring QSAR Models for Activity-Cliff Prediction

Home Page: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-023-00708-w

License: MIT License

Jupyter Notebook 70.77% Python 29.23%
deep-learning extended-connectivity-fingerprints graph-neural-networks machine-learning molecular-property-prediction molecular-representation qsar-models activity-cliff-prediction activity-cliffs binding-affinity-prediction

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qsar-activity-cliff-experiments's Issues

MMPs coda

Hello, I'm very interested in your work and I think your idea of combining activity cliffs with QSAR is great! However, I was a bit confused about MMPs generation when reading the paper and the code. Would you be able to provide the code for generating MMPs?

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