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Open-Sourced the Kretski Binding Score

https://github.com/Kretski/kretski-score
1•DREDREG•1h ago

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DREDREG•1h ago
Just open-sourced the Kretski Binding Score.

MD-free molecular stability predictor based on W = Q·D - T

pip install coming soon.

No GPU needed Results in seconds Validated on 19 COX-2 inhibitors Fast first filter before expensive MD