MISATO-dataset

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AI & ML interests

Structure based drug discovery

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⚛️ Vision:

We are a drug discovery community project 🚀

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 spaces for drug discovery together.

Check out the paper!

💜 Community

Want to get hands-on for drug discovery using AI? Join our discord server!

You can freely download the MISATO-dataset from Zenodo:

spaces 3

Conformity Protein Dynamics

use the ESM3 model to predict protein structures

QM Properties Of Molecules

Adaptability protein dynamics

models

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datasets

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