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README.md

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+# MISATO - Machine learning dataset of protein-ligand complexes for structure-based drug discovery 
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+## :earth_americas: 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
+
+## :electron: 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!](https://www.biorxiv.org/content/10.1101/2023.05.24.542082v2)
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+![Alt text](logo.jpg?raw=true "MISATO")
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+## :purple_heart: Community
+
+Want to get hands-on for drug discovery using AI?
+
+
+[Join our discord server!](https://discord.gg/tGaut92VYB)
+
+
+## 📌  Introduction 
+ 
+
+You can freely download the **MISATO-dataset** from [Zenodo](https://zenodo.org/record/7711953):
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+- MD (133 GiB)
+- QM (0.3 GiB)
+- electronic densities (6 GiB)
+- MD restart and topology files (55 GiB)
+