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README.md
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- AI: pytorch dataloaders, 2 base line models for MD and QM
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## ⚛️ Vision:
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We are a drug discovery community project
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- highest possible accuracy for ligand molecules
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- represent the systems dynamics in reasonable timescales
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- innovative AI models for drug discovery predictions
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- lets build useful and fun spaces for everyone
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Lets crack the **100+ ns** MD, **30000+ protein-ligand structures** and a whole new world of **AI
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[Check out the paper!](https://www.biorxiv.org/content/10.1101/2023.05.24.542082v2)
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![Alt text](MISATOlogo.jpg?raw=true "MISATO")
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## 💜 Community
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Want to get hands-on for drug discovery using AI?
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[Join our discord server!](https://discord.gg/tGaut92VYB)
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## 📌 Introduction
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You can freely download the **MISATO-dataset** from [Zenodo](https://zenodo.org/record/7711953):
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- MD (133 GiB)
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- QM (0.3 GiB)
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- electronic densities (6 GiB)
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- MD restart and topology files (55 GiB)
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- AI: pytorch dataloaders, 2 base line models for MD and QM
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## ⚛️ Vision:
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We are a drug discovery community project 🚀
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- highest possible accuracy for ligand molecules
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- represent the systems dynamics in reasonable timescales
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- innovative AI models for drug discovery predictions
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- lets build useful and fun spaces for everyone
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Lets crack the **100+ ns** MD, **30000+ protein-ligand structures** and a whole new world of **AI spaces for drug discovery** together.
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[Check out the paper!](https://www.biorxiv.org/content/10.1101/2023.05.24.542082v2)
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## 💜 Community
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Want to get hands-on for drug discovery using AI?
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[Join our discord server!](https://discord.gg/tGaut92VYB)
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You can freely download the **MISATO-dataset** from [Zenodo](https://zenodo.org/record/7711953):
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