🦠 Model Request: WHALES search on Q-Mug

[miquelduranfrigola]

Model Name

WHALES similarity search ChEMBL

Model Description

Search ChEMBL based on WHALES descriptors, used for scaffold hopping

Slug

whales-chembl

Tag

Similarity

Publication

https://link.springer.com/protocol/10.1007/978-1-0716-1209-5_2

Source Code

https://github.com/ETHmodlab/scaffold_hopping_whales

License

GPLv3

[miquelduranfrigola]

/approve

[github-actions[bot]]

New Model Repository Created! 🎉

@miquelduranfrigola ersilia model respository has been successfully created and is available at:

🔗 ersilia-os/eos6ru3

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[miquelduranfrigola]

I will use the Q-Mugs dataset since they already provide the chemical structures and the corresponding conformers. It has over 600k compounds from bioactive ChEMBL.

[miquelduranfrigola]

I have made substantial progress in this fork: https://github.com/miquelduranfrigola/eos6ru3 What's missing is the precalculation of 600k WHALES descriptors on the conformers

[miquelduranfrigola]

This model has been incorporated. @GemmaTuron @DhanshreeA can you please check that all is in order and, if so, close this issue?

[DhanshreeA]

@miquelduranfrigola it seems the model built successfully with conda-pack, however the repository has outdated workflows. I will close the issue since workflow updated is not necessarily needed for this model right now. Just calling it out here so we know.