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Teresa Head-Gordon Lab @thglab.bsky.social · 08/04/2025

Huge shoutout to the amazing team behind this: 👏 Lead author Yingze (Eric) Wang and @kunyangsun.bsky.social 👏 PI Prof. Teresa Head-Gordon 👏 Teammates Jie Li, Xingyi Guan, Oufan Zhang, Dorian Bagni 👏 Collaborators Dr. Heather A. Carlson and Prof. Yang Zhang

github.com

GitHub - THGLab/HiQBind: Workflow to clean up and fix structural problems in protein-ligand binding datasets

Workflow to clean up and fix structural problems in protein-ligand binding datasets - THGLab/HiQBind

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Teresa Head-Gordon Lab @thglab.bsky.social · 08/04/2025

What’s next? We’re exploring: 🔁 Rotamer refinement 🤖 Binding label extraction with LLMs (maybe 👀) 🧠 Better data splits (possibly inspired by PLINDER) to support ML research!

github.com

GitHub - THGLab/HiQBind: Workflow to clean up and fix structural problems in protein-ligand binding datasets

Workflow to clean up and fix structural problems in protein-ligand binding datasets - THGLab/HiQBind

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Teresa Head-Gordon Lab @thglab.bsky.social · 08/04/2025

Since we're focused on structural data with binding labels, we applied this workflow to major open-access datasets (BioLiP, BindingDB, and BindingMOAD) to generate HiQBind: a cleaned, corrected dataset comparable in size to PDBBind v2020 but with significantly improved structural quality! 💥

github.com

GitHub - THGLab/HiQBind: Workflow to clean up and fix structural problems in protein-ligand binding datasets

Workflow to clean up and fix structural problems in protein-ligand binding datasets - THGLab/HiQBind

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Teresa Head-Gordon Lab @thglab.bsky.social · 08/04/2025

In this work, we built HiQBind-workflow, a semi-automated workflow that processes protein–ligand structures from the RCSB PDB by adding missing atoms, correcting ligand geometries, fixing bond orders and protonation states, and much more!

github.com

GitHub - THGLab/HiQBind: Workflow to clean up and fix structural problems in protein-ligand binding datasets

Workflow to clean up and fix structural problems in protein-ligand binding datasets - THGLab/HiQBind

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Teresa Head-Gordon Lab @thglab.bsky.social · 08/04/2025

Copying Oliver's post from Linkedin to help us gain some visibility here! 🚨 Our paper is out! 🚨 "A workflow to create a high-quality protein–ligand binding dataset for training, validation, and prediction tasks" is now published in Digital Discovery! 🎉

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Teresa Head-Gordon Lab @thglab.bsky.social · 20/03/2025

We have left X for greener pastures and bluer skies - good riddance to Nazi-saluting Musk and his abuse of science and engineering that in fact enriched him.

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