1 points | by DREDREG 6 hours ago ago
1 comments
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
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