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Added preprint, fixed typos
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LinaHeinzke committed Mar 28, 2024
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<p align="center">
<a href="https://zenodo.org/doi/10.5281/zenodo.10723114"><img src="https://zenodo.org/badge/550876229.svg" alt="DOI"></a>
<a href="https://doi.org/10.5281/zenodo.10721939"><img src="https://zenodo.org/badge/DOI/10.5281/zenodo.10721939.svg" alt="DOI"></a>

</p>

# Introduction
This code extract a dataset of compound-target pairs from the open-source bioactivity database [ChEMBL](https://www.ebi.ac.uk/chembl/) [Zdrazil2023].
This code extracts a dataset of compound-target pairs from the open-source bioactivity database [ChEMBL](https://www.ebi.ac.uk/chembl/) [Zdrazil2023].

The compound-target pairs are known to interact because

- they have at least one corresponding measured activitiy values in ChEMBL or
- they have at least one corresponding measured activity value in ChEMBL or
- they are part of a set of manually curated known interactions in ChEMBL.

Furthermore, the dataset contains a number of compound and target annotations to enable future analyses.
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pip install .
```

Note: Using pandas version 2.2 will lead to warnings regarding the RDKit PandasTools when running the code.
Note: Using Pandas version 2.2 will lead to warnings regarding the RDKit PandasTools when running the code.
However, the final dataset is not impacted.


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## Documentation
The full documentation is available [here](https://chembl.github.io/compound_target_pairs_dataset/).

The corresponding preprint is available [here](https://doi.org/10.26434/chemrxiv-2024-vj70m-v2).

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