Time flew by with Radek and Ola in the lab. It was wonderful having you guys with us!
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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/…
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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/…
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Filipe and Till representing the group at EuChemS22. No better way to start than by a plenary talk by Dame Carol Robinson on Structural Biology
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