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DeepREAL: A Deep Learning Powered Multi-scale Modeling Framework Towards Predicting Out-of-distribution Receptor Activity of Ligand Binding

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DeepREAL

Shield: CC BY-NC 4.0

This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.

CC BY-NC 4.0

This is the repository for DeepREAL to replicate experiment of the Out-of-distribution setting where test set chemicals are significantly different from the training set. alt text

Environment

Please intall packages as in the file "[env] DISAE +contextPred.txt"

Data and Pretrained model weight

Please download data and pretrained model weights from here[https://zenodo.org/record/5502339#.YT7McJ1KiUk]

To run the model

Pls run DeepREAL: python train_3class.py

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DeepREAL: A Deep Learning Powered Multi-scale Modeling Framework Towards Predicting Out-of-distribution Receptor Activity of Ligand Binding

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