With our new Energy Decomposition Analysis, we created a quantum mechanical binding selectivity model for the difficult to target PEX14-PEX5 interface! Quantum mechanical calculations for improved drug discovery applications.
biorxiv.org/content/10.1101/…
Artificial Intelligence is in urgent need of more refined datasets for drug discovery applications! Here is our contribution, the MISATO dataset: biorxiv.org/content/10.1101/…