README.md

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title: README
emoji: 🚀
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MISATO - Machine learning dataset of protein-ligand complexes for structure-based drug discovery

🌏 Where we are:

• Quantum Mechanics: 19443 ligands, curated and refined
• Molecular Dynamics: 16972 simulated protein-ligand structures, 10 ns each
• AI: pytorch dataloaders, 2 base line models for MD and QM

⚛️ Vision:

We are a drug discovery community project :hugs:

• highest possible accuracy for ligand molecules
• represent the systems dynamics in reasonable timescales
• innovative AI models for drug discovery predictions
• lets build useful and fun spaces for everyone 🚀

Lets crack the 100+ ns MD, 30000+ protein-ligand structures and a whole new world of AI models for drug discovery together.

Check out the paper!

💜 Community

Want to get hands-on for drug discovery using AI?

Join our discord server!

📌  Introduction

You can freely download the MISATO-dataset from Zenodo:

• MD (133 GiB)
• QM (0.3 GiB)
• electronic densities (6 GiB)
• MD restart and topology files (55 GiB)